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

using model chemistry: MP2/CEP-121G

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/CEP-121G
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-42.690545
Energy at 298.15K-42.698810
Nuclear repulsion energy96.596124
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/CEP-121G
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 3112 3038 18.03      
2 A 3098 3024 36.83      
3 A 3084 3010 37.22      
4 A 3068 2994 21.97      
5 A 3019 2946 16.75      
6 A 2983 2911 24.67      
7 A 2972 2901 26.04      
8 A 2963 2892 19.58      
9 A 1591 1553 33.72      
10 A 1526 1489 10.60      
11 A 1519 1483 6.63      
12 A 1503 1467 13.21      
13 A 1500 1464 19.26      
14 A 1494 1458 14.14      
15 A 1453 1418 8.63      
16 A 1439 1404 26.73      
17 A 1392 1359 18.48      
18 A 1280 1250 0.84      
19 A 1216 1187 60.28      
20 A 1157 1129 0.15      
21 A 1111 1085 2.51      
22 A 1008 984 2.16      
23 A 979 955 2.13      
24 A 968 945 8.82      
25 A 780 761 2.44      
26 A 755 737 2.08      
27 A 574 560 8.68      
28 A 456 445 0.58      
29 A 391 382 3.47      
30 A 244 238 4.56      
31 A 199 194 0.13      
32 A 108 105 0.12      
33 A 59 57 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 24500.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 23912.2 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/CEP-121G
ABC
0.30020 0.11514 0.08755

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.942 -0.476 0.045
C2 0.545 0.174 -0.026
C3 -0.682 -0.771 -0.080
C4 -2.043 -0.025 0.063
O5 0.408 1.447 -0.033
H6 2.711 0.287 -0.136
H7 2.097 -0.918 1.046
H8 2.031 -1.288 -0.696
H9 -2.876 -0.747 0.021
H10 -2.090 0.514 1.023
H11 -2.168 0.713 -0.744
H12 -0.637 -1.320 -1.041
H13 -0.561 -1.530 0.717

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C11.54262.64274.01012.46061.09911.10491.10314.82484.26484.35012.92282.7978
C21.54261.54892.59681.27962.17272.17992.19023.54242.85572.85702.15872.1633
C32.64271.54891.55862.47073.55463.00192.82972.19632.20202.20221.10831.1071
C44.01012.59681.55862.86054.76894.34804.33241.10281.10171.10062.20732.2107
O52.46061.27962.47072.86052.58093.09983.24833.94922.86752.77083.12423.2192
H61.09912.17273.55464.76892.58091.79601.80495.68424.94444.93553.82313.8395
H71.10492.17993.00194.34803.09981.79601.78235.08024.42544.90443.46342.7482
H81.10312.19022.82974.33243.24831.80491.78234.98824.81514.65152.69072.9625
H94.82483.54242.19631.10283.94925.68425.08024.98821.79221.79372.54292.5400
H104.26482.85572.20201.10172.86754.94444.42544.81511.79221.77913.11992.5711
H114.35012.85702.20221.10062.77084.93554.90444.65151.79371.77912.56193.1216
H122.92282.15871.10832.20733.12423.82313.46342.69072.54293.11992.56191.7717
H132.79782.16331.10712.21073.21923.83952.74822.96252.54002.57113.12161.7717

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 117.484 C1 C2 O5 121.073
C2 C1 H6 109.520 C2 C1 H7 109.745
C2 C1 H8 110.659 C2 C3 C4 113.371
C2 C3 H12 107.506 C2 C3 H13 107.916
C3 C2 O5 121.442 C3 C4 H9 110.049
C3 C4 H10 110.561 C3 C4 H11 110.639
C4 C3 H12 110.589 C4 C3 H13 110.922
H6 C1 H7 109.153 H6 C1 H8 110.089
H7 C1 H8 107.641 H9 C4 H10 108.776
H9 C4 H11 108.990 H10 C4 H11 107.765
H12 C3 H13 106.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability