Why Acetone does not behave like its computational values? I am trying to simulate the excitation state of acetone. I ran TDDFT for it both in gas phase and solvated state in water (both implicit and explicit water).

The experimental data say that acetone undergoes n->π* transition, which means it has a higher wavelength in gas phase ($\mathrm{\lambda_{max}}=$~$276~\mathrm{nm}$) and a shorter wavelength in the solvated state ($\mathrm{\lambda_{max}}=265~\mathrm{nm}$).  I started with gas phase and expected something a wavelength of about $276~\mathrm{nm}$ ($4.49~\mathrm{eV}$ ), but surprisingly I got $\mathrm{\lambda_{max}}=136.172~\mathrm{nm}$ ($9.326~\mathrm{eV}$)! I really cannot understand why there is such a big discrepancy!

Here is my GAMESS input file. What is wrong with this molecule ? 

!   File created by the GAMESS Input Deck Generator Plugin for Avogadro
 $BASIS GBASIS=N311 NGAUSS=6 $END
 $CONTRL SCFTYP=RHF RUNTYP=ENERGY TDDFT=EXCITE  DFTTYP=B3LYP $END
 $CONTRL ICHARG=0 MULT=1 $END
 $TDDFT NSTATE=9 $END
 $STATPT OPTTOL=0.0005 NSTEP=99 METHOD=RFO UPHESS=MSP HSSEND=.T. $END
 $SYSTEM MWORDS=1000 PARALL=.TRUE. $END
 $SCF DIRSCF=.T. DIIS=.T. DAMP=.T. $END

 $DATA 
Title
C1
O     8.0     0.00000    -1.27900     0.00300
C     6.0    -0.00000    -0.05800     0.00100
C     6.0     1.29700     0.69100    -0.00000
C     6.0    -1.29800     0.69000    -0.00000
H     1.0     1.35900     1.32900    -0.90600
H     1.0     1.35900     1.33200     0.90300
H     1.0     2.15700    -0.01300     0.00100
H     1.0    -2.15700    -0.01400     0.00100
H     1.0    -1.35900     1.32900    -0.90600
H     1.0    -1.35900     1.33200     0.90300

 $END
It seems that the results of the calculations are more or less fine and the OP just misinterpreted the NIST data. As I said in my comment above, NIST does not claim that $\lambda_{\mathrm{max}}=276 \, \mathrm{nm}$. Clearly only a small region of wavelength is shown on the graph and in the paper[1] referenced on the NIST page it is said (emphasis mine):


  There are two diffuse ultraviolet bands; the first at 2800 Å. is very
  weak with its oscillator strength $f \sim 0.0004$ and the second at
  about 1900 Å  is moderately intense with a maximum extinction
  coefficient $\epsilon_{\mathrm{m}} \sim 1000$. McMurry has identified
  the 2800 Å. band as a forbidden $\pi^* \leftarrow n$ transition
  involving excitation of a non-bonding $\ce{O}$ electron to an
  anti-bonding $\pi$ orbital between the $\ce{C}$ and $\ce{O}$ of the
  carbonyl group.


A high-resolution photoabsorption spectrum in the energy range 3.7-10.8 eV can be found, for instance, in this recent study[2] and is more or less consistent with the result of the OP's calculations.


Noel S. Bayliss, Eion G. McRae, J. Phys. Chem., 1954, 58 (11), 1006–1011.
M. Nobre, A. Fernandes, F. Ferreira da Silva, R. Antunes, D. Almeida, V. Kokhan, S. V. Hoffmann, N. J. Mason, S. Eden, P. Limão-Vieira, Phys. Chem. Chem. Phys., 2008, 10, 550-560. (available at researchgate.net)