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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at MP3/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP3/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-231.724182
Energy at 298.15K-231.732528
Nuclear repulsion energy176.059799
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3224 3026 7.61      
2 A 3206 3009 19.21      
3 A 3196 3000 19.82      
4 A 3174 2979 9.78      
5 A 3120 2929 9.58      
6 A 3118 2927 18.11      
7 A 3104 2914 5.99      
8 A 3085 2896 13.35      
9 A 1885 1769 108.90      
10 A 1559 1463 9.89      
11 A 1555 1459 6.46      
12 A 1535 1441 11.56      
13 A 1535 1440 18.70      
14 A 1526 1433 0.06      
15 A 1480 1389 5.18      
16 A 1458 1368 55.39      
17 A 1432 1344 6.87      
18 A 1326 1244 0.14      
19 A 1243 1166 60.08      
20 A 1178 1106 0.19      
21 A 1149 1078 1.64      
22 A 1038 975 3.89      
23 A 990 930 3.29      
24 A 988 927 4.29      
25 A 799 750 1.47      
26 A 789 740 3.12      
27 A 609 571 12.02      
28 A 483 453 0.16      
29 A 413 387 4.48      
30 A 259 243 5.09      
31 A 218 204 0.15      
32 A 112 105 0.03      
33 A 44 41 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 25414.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 23853.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3/6-31G*
ABC
0.31940 0.12006 0.09169

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.890 -0.494 0.000
C2 0.525 0.164 -0.000
C3 -0.680 -0.762 -0.001
C4 -2.010 -0.019 0.001
O5 0.401 1.373 -0.000
H6 2.663 0.276 0.001
H7 2.004 -1.133 0.883
H8 2.005 -1.133 -0.881
H9 -2.845 -0.725 -0.002
H10 -2.095 0.620 0.883
H11 -2.094 0.624 -0.879
H12 -0.596 -1.423 -0.874
H13 -0.596 -1.424 0.872

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C11.51512.58343.92842.38781.09071.09551.09554.74014.23044.23022.79472.7933
C21.51511.51902.54101.21582.14132.15592.15613.48462.80182.80032.13052.1302
C32.58341.51901.52392.39313.50012.84932.84942.16542.16662.16661.09871.0987
C43.92842.54101.52392.78354.68214.25774.25871.09381.09251.09252.17642.1762
O52.38781.21582.39312.78352.51433.10283.10333.86472.75252.74913.09493.0951
H61.09072.14133.50014.68212.51431.78771.78785.59794.85124.85033.77833.7772
H71.09552.15592.84934.25773.10281.78771.76454.94524.45754.79403.15172.6156
H81.09552.15612.84944.25873.10331.78781.76454.94554.79514.45982.61733.1498
H94.74013.48462.16541.09383.86475.59794.94524.94551.77591.77582.51082.5121
H104.23042.80182.16661.09252.75254.85124.45754.79511.77591.76173.08362.5351
H114.23022.80032.16661.09252.74914.85034.79404.45981.77581.76172.53693.0835
H122.79472.13051.09872.17643.09493.77833.15172.61732.51083.08362.53691.7464
H132.79332.13021.09872.17623.09513.77722.61563.14982.51212.53513.08351.7464

picture of 2-Butanone state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.737 C1 C2 O5 121.554
C2 C1 H6 109.438 C2 C1 H7 110.313
C2 C1 H8 110.326 C2 C3 C4 113.238
C2 C3 H12 107.867 C2 C3 H13 107.846
C3 C2 O5 121.710 C3 C4 H9 110.551
C3 C4 H10 110.724 C3 C4 H11 110.723
C4 C3 H12 111.127 C4 C3 H13 111.112
H6 C1 H7 109.719 H6 C1 H8 109.728
H7 C1 H8 107.289 H9 C4 H10 108.640
H9 C4 H11 108.641 H10 C4 H11 107.469
H12 C3 H13 105.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability