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

using model chemistry: MP2=FULL/6-31+G**

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 MP2=FULL/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-231.791213
Energy at 298.15K-231.799532
Nuclear repulsion energy176.103001
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 MP2=FULL/6-31+G**
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 3255 3057 6.92      
2 A 3240 3043 17.63      
3 A 3229 3033 19.03      
4 A 3211 3016 8.24      
5 A 3155 2963 8.45      
6 A 3135 2944 22.52      
7 A 3122 2932 7.76      
8 A 3106 2917 14.25      
9 A 1763 1656 102.45      
10 A 1545 1451 8.31      
11 A 1540 1447 7.64      
12 A 1524 1431 11.38      
13 A 1516 1423 18.87      
14 A 1502 1411 5.49      
15 A 1462 1373 6.08      
16 A 1436 1349 49.31      
17 A 1412 1326 8.68      
18 A 1311 1231 0.52      
19 A 1226 1151 57.61      
20 A 1157 1087 0.10      
21 A 1139 1070 0.77      
22 A 1032 969 3.26      
23 A 983 924 4.45      
24 A 971 912 5.11      
25 A 791 743 2.57      
26 A 776 729 2.17      
27 A 597 561 7.98      
28 A 474 445 0.53      
29 A 407 383 3.38      
30 A 252 237 4.87      
31 A 219 205 0.15      
32 A 95 90 0.17      
33 A 59 55 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 25319.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 23780.2 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 MP2=FULL/6-31+G**
ABC
0.31561 0.12072 0.09187

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.878 -0.506 0.037
C2 0.525 0.161 -0.021
C3 -0.680 -0.755 -0.064
C4 -2.006 -0.022 0.052
O5 0.410 1.386 -0.024
H6 2.659 0.226 -0.145
H7 2.020 -0.944 1.026
H8 1.942 -1.316 -0.689
H9 -2.835 -0.726 0.005
H10 -2.065 0.520 0.993
H11 -2.116 0.701 -0.752
H12 -0.623 -1.316 -1.001
H13 -0.564 -1.499 0.729

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C11.51022.57263.91412.39611.08571.09061.08924.71814.18534.24712.82682.7254
C21.51021.51462.53841.23002.13842.13402.15323.47492.80452.79312.11232.1225
C32.57261.51461.51892.40283.48102.91832.75372.15572.15892.15751.09411.0934
C43.91412.53841.51892.79724.67534.24334.22011.08831.08751.08692.16712.1718
O52.39611.23002.40282.79722.53363.02063.17643.87152.81212.71673.05353.1366
H61.08572.13843.48104.67532.53361.77451.78445.57734.86804.83693.72553.7584
H71.09062.13402.91834.24333.02061.77451.75694.96584.33984.79343.35202.6598
H81.08922.15322.75374.22013.17641.78441.75694.86294.71784.53252.58422.8853
H94.71813.47492.15571.08833.87155.57734.96584.86291.76681.76772.50062.5053
H104.18532.80452.15891.08752.81214.86804.33984.71781.76681.75423.07082.5300
H114.24712.79312.15751.08692.71674.83694.79344.53251.76771.75422.52233.0725
H122.82682.11231.09412.16713.05353.72553.35202.58422.50063.07082.52231.7407
H132.72542.12251.09342.17183.13663.75842.65982.88532.50532.53003.07251.7407

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 116.527 C1 C2 O5 121.614
C2 C1 H6 109.847 C2 C1 H7 109.210
C2 C1 H8 110.814 C2 C3 C4 113.608
C2 C3 H12 107.030 C2 C3 H13 107.856
C3 C2 O5 121.857 C3 C4 H9 110.454
C3 C4 H10 110.762 C3 C4 H11 110.687
C4 C3 H12 111.020 C4 C3 H13 111.441
H6 C1 H7 109.251 H6 C1 H8 110.260
H7 C1 H8 107.408 H9 C4 H10 108.580
H9 C4 H11 108.713 H10 C4 H11 107.558
H12 C3 H13 105.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability