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

using model chemistry: QCISD/3-21G*

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/3-21G*
Rotational Constants (cm-1) from geometry optimized at QCISD/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-230.242465
Energy at 298.15K-230.250814
Nuclear repulsion energy173.966412
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/3-21G*
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 3130 3008 10.67      
2 A 3114 2993 23.61      
3 A 3107 2986 20.50      
4 A 3090 2969 10.82      
5 A 3054 2935 5.83      
6 A 3043 2924 15.69      
7 A 3032 2914 9.64      
8 A 3022 2905 7.97      
9 A 1701 1635 40.92      
10 A 1577 1516 5.82      
11 A 1574 1513 6.64      
12 A 1559 1499 11.71      
13 A 1544 1484 17.39      
14 A 1538 1478 7.30      
15 A 1483 1425 7.95      
16 A 1448 1391 24.19      
17 A 1391 1336 17.19      
18 A 1335 1283 0.16      
19 A 1193 1147 74.14      
20 A 1177 1132 0.10      
21 A 1125 1081 6.77      
22 A 1016 976 3.93      
23 A 1004 965 1.27      
24 A 942 906 11.67      
25 A 797 766 3.48      
26 A 742 713 1.42      
27 A 581 558 6.35      
28 A 490 471 0.01      
29 A 404 388 5.38      
30 A 257 247 5.09      
31 A 192 185 0.08      
32 A 131 126 0.02      
33 A 69 67 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 24930.1 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 23960.3 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/3-21G*
ABC
0.30574 0.11882 0.08991

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.911 -0.497 0.001
C2 0.527 0.170 -0.000
C3 -0.673 -0.793 -0.001
C4 -2.019 -0.027 0.001
O5 0.378 1.407 -0.000
H6 2.683 0.281 -0.001
H7 2.023 -1.132 0.893
H8 2.023 -1.135 -0.889
H9 -2.864 -0.729 0.000
H10 -2.088 0.615 0.888
H11 -2.089 0.618 -0.885
H12 -0.594 -1.444 -0.887
H13 -0.593 -1.446 0.883

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C11.53652.60103.95832.44501.09621.10021.10024.78084.24514.24622.82102.8193
C21.53651.53842.55361.24622.15922.17472.17493.50802.79782.79772.15552.1555
C32.60101.53841.54892.43783.52392.86062.85942.19202.18562.18561.10251.1025
C43.95832.55361.54892.79264.71244.28444.28491.09861.09761.09762.19762.1977
O52.44501.24622.43782.79262.56603.15423.15563.88182.73802.73683.13963.1407
H61.09622.15923.52394.71242.56601.79661.79685.63854.86514.86543.80783.8073
H71.10022.17472.86064.28443.15421.79661.78184.98444.46704.80953.18012.6346
H81.10022.17492.85944.28493.15561.79681.78184.98434.80904.47022.63523.1752
H94.78083.50802.19201.09863.88185.63854.98444.98431.78801.78802.54062.5407
H104.24512.79782.18561.09762.73804.86514.46704.80901.78801.77353.10282.5471
H114.24622.79772.18561.09762.73684.86544.80954.47021.78801.77352.54713.1028
H122.82102.15551.10252.19763.13963.80783.18012.63522.54063.10282.54711.7704
H132.81932.15551.10252.19773.14073.80732.63463.17522.54072.54713.10281.7704

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 115.535 C1 C2 O5 122.614
C2 C1 H6 109.052 C2 C1 H7 110.031
C2 C1 H8 110.046 C2 C3 C4 111.608
C2 C3 H12 108.277 C2 C3 H13 108.280
C3 C2 O5 121.851 C3 C4 H9 110.626
C3 C4 H10 110.182 C3 C4 H11 110.181
C4 C3 H12 110.840 C4 C3 H13 110.843
H6 C1 H7 109.769 H6 C1 H8 109.783
H7 C1 H8 108.149 H9 C4 H10 109.007
H9 C4 H11 108.999 H10 C4 H11 107.783
H12 C3 H13 106.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability