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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-231.938599
Energy at 298.15K-231.946948
Nuclear repulsion energy176.159296
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/6-311G**
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 3209 3044 8.30      
2 A 3194 3030 17.84      
3 A 3186 3022 20.22      
4 A 3168 3005 9.09      
5 A 3119 2959 8.77      
6 A 3097 2938 19.47      
7 A 3084 2926 7.94      
8 A 3073 2915 12.26      
9 A 1785 1693 89.56      
10 A 1520 1442 8.58      
11 A 1516 1438 7.47      
12 A 1499 1421 10.77      
13 A 1487 1411 15.70      
14 A 1471 1396 4.43      
15 A 1434 1360 6.20      
16 A 1409 1336 60.02      
17 A 1383 1312 8.30      
18 A 1297 1231 0.23      
19 A 1208 1145 60.50      
20 A 1140 1081 0.14      
21 A 1127 1069 0.58      
22 A 1022 969 4.04      
23 A 967 917 4.48      
24 A 957 908 6.09      
25 A 785 744 3.01      
26 A 763 724 2.11      
27 A 597 567 8.69      
28 A 471 447 0.44      
29 A 402 381 3.76      
30 A 253 240 4.39      
31 A 222 211 0.13      
32 A 108 103 0.07      
33 A 67 64 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 25009.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 23724.2 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/6-311G**
ABC
0.31639 0.12070 0.09200

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.881 -0.503 0.042
C2 0.524 0.169 -0.023
C3 -0.679 -0.758 -0.072
C4 -2.005 -0.024 0.059
O5 0.404 1.380 -0.028
H6 2.665 0.229 -0.152
H7 2.022 -0.925 1.043
H8 1.943 -1.327 -0.674
H9 -2.843 -0.721 -0.002
H10 -2.058 0.505 1.013
H11 -2.107 0.721 -0.733
H12 -0.624 -1.307 -1.022
H13 -0.557 -1.515 0.713

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C11.51522.57453.91462.39351.09001.09501.09344.72884.17954.24272.83762.7232
C21.51521.51932.53711.21672.14542.13902.16203.48272.80212.78052.11962.1319
C32.57451.51931.52152.39683.48702.92602.74932.16582.16222.15981.09791.0969
C43.91462.53711.52152.78874.68074.24144.22121.09251.09201.09122.17262.1787
O52.39351.21672.39682.78872.53963.01213.17993.86742.81192.69043.04363.1382
H61.09002.14543.48704.68072.53961.78111.79285.59104.87164.83223.73263.7640
H71.09502.13902.92604.24143.01211.78111.76454.97954.32274.78613.37732.6656
H81.09342.16202.74934.22123.17991.79281.76454.87084.71244.53892.59072.8651
H94.72883.48272.16581.09253.86745.59104.97954.87081.77481.77622.51132.5230
H104.17952.80212.16221.09202.81194.87164.32274.71241.77481.75953.07862.5339
H114.24272.78052.15981.09122.69044.83224.78614.53891.77621.75952.52883.0805
H122.83762.11961.09792.17263.04363.73263.37732.59072.51133.07862.52881.7482
H132.72322.13191.09692.17873.13823.76402.66562.86512.52302.53393.08051.7482

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 116.077 C1 C2 O5 121.976
C2 C1 H6 109.793 C2 C1 H7 109.004
C2 C1 H8 110.915 C2 C3 C4 113.097
C2 C3 H12 107.067 C2 C3 H13 108.060
C3 C2 O5 121.945 C3 C4 H9 110.826
C3 C4 H10 110.572 C3 C4 H11 110.426
C4 C3 H12 111.045 C4 C3 H13 111.592
H6 C1 H7 109.204 H6 C1 H8 110.393
H7 C1 H8 107.477 H9 C4 H10 108.668
H9 C4 H11 108.855 H10 C4 H11 107.401
H12 C3 H13 105.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability