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

using model chemistry: QCISD/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 QCISD/6-31G**
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-231.805472
Energy at 298.15K-231.813769
Nuclear repulsion energy175.880575
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 QCISD/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 3232 3042 11.09      
2 A 3212 3023 25.14      
3 A 3202 3014 24.61      
4 A 3183 2996 13.88      
5 A 3131 2947 11.66      
6 A 3120 2937 20.60      
7 A 3109 2927 10.36      
8 A 3092 2911 14.95      
9 A 1822 1715 104.40      
10 A 1556 1465 6.60      
11 A 1553 1462 4.37      
12 A 1536 1446 8.30      
13 A 1530 1440 13.65      
14 A 1521 1432 0.96      
15 A 1474 1388 3.99      
16 A 1450 1365 37.29      
17 A 1426 1342 6.79      
18 A 1323 1245 0.32      
19 A 1233 1161 63.07      
20 A 1168 1100 0.10      
21 A 1142 1075 1.15      
22 A 1030 969 2.51      
23 A 983 926 2.01      
24 A 979 921 6.78      
25 A 789 742 1.46      
26 A 782 736 2.30      
27 A 598 562 11.27      
28 A 475 448 0.49      
29 A 407 383 4.26      
30 A 255 240 4.75      
31 A 217 204 0.17      
32 A 107 101 0.05      
33 A 34 32 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 25334.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 23849.8 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 QCISD/6-31G**
ABC
0.31706 0.12005 0.09147

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.890 -0.498 0.001
C2 0.525 0.164 -0.000
C3 -0.681 -0.764 -0.001
C4 -2.010 -0.020 0.001
O5 0.402 1.381 -0.000
H6 2.665 0.264 -0.001
H7 2.000 -1.133 0.882
H8 2.000 -1.138 -0.877
H9 -2.843 -0.724 -0.000
H10 -2.094 0.616 0.881
H11 -2.095 0.620 -0.876
H12 -0.597 -1.421 -0.874
H13 -0.596 -1.423 0.869

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C11.51732.58453.92962.39711.08711.09181.09174.73844.22954.23052.79322.7912
C21.51731.52172.54211.22282.14222.15342.15373.48322.80002.79952.12932.1292
C32.58451.52171.52352.40263.50012.84642.84472.16262.16332.16331.09521.0952
C43.92962.54211.52352.78954.68394.25404.25451.09031.08911.08912.17332.1733
O52.39711.22282.40262.78952.52363.10703.10893.86772.75492.75283.09983.1009
H61.08712.14223.50014.68392.52361.78191.78215.59584.85264.85243.77383.7735
H71.09182.15342.84644.25403.10701.78191.75944.93954.45194.78853.14802.6121
H81.09172.15372.84474.25453.10891.78211.75944.93884.78804.45572.61233.1417
H94.73843.48322.16261.09033.86775.59584.93954.93881.77021.77022.50832.5086
H104.22952.80002.16331.08912.75494.85264.45194.78801.77021.75683.07692.5306
H114.23052.79952.16331.08912.75284.85244.78854.45571.77021.75682.53113.0768
H122.79322.12931.09522.17333.09983.77383.14802.61232.50833.07692.53111.7429
H132.79122.12921.09522.17333.10093.77352.61213.14172.50862.53063.07681.7429

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 116.520 C1 C2 O5 121.675
C2 C1 H6 109.569 C2 C1 H7 110.183
C2 C1 H8 110.209 C2 C3 C4 113.185
C2 C3 H12 107.797 C2 C3 H13 107.795
C3 C2 O5 121.805 C3 C4 H9 110.564
C3 C4 H10 110.696 C3 C4 H11 110.697
C4 C3 H12 111.125 C4 C3 H13 111.121
H6 C1 H7 109.732 H6 C1 H8 109.748
H7 C1 H8 107.372 H9 C4 H10 108.633
H9 C4 H11 108.635 H10 C4 H11 107.524
H12 C3 H13 105.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability