CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-232.500494
Energy at 298.15K	-232.508564
HF Energy	-232.500494
Nuclear repulsion energy	175.743993

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3041	13.12
2	A'	3121	3011	24.71
3	A'	3047	2940	23.70
4	A'	3032	2926	9.95
5	A'	3011	2905	18.24
6	A'	1793	1730	126.19
7	A'	1509	1456	5.85
8	A'	1477	1425	14.84
9	A'	1458	1407	4.58
10	A'	1414	1365	3.32
11	A'	1384	1336	30.81
12	A'	1362	1315	12.84
13	A'	1184	1143	76.71
14	A'	1105	1066	1.21
15	A'	995	960	2.64
16	A'	931	899	12.53
17	A'	754	728	2.77
18	A'	577	557	8.29
19	A'	386	373	4.15
20	A'	235	227	4.71
21	A"	3127	3018	24.56
22	A"	3094	2986	12.47
23	A"	3040	2933	10.77
24	A"	1504	1451	5.05
25	A"	1489	1437	7.42
26	A"	1278	1234	0.09
27	A"	1128	1089	0.20
28	A"	940	907	3.02
29	A"	742	716	2.63
30	A"	466	449	0.03
31	A"	188	182	0.17
32	A"	109	106	0.00
33	A"	9	9	0.11

Unscaled Zero Point Vibrational Energy (zpe) 24520.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 23661.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.31792	0.11956	0.09127

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.066	1.643	0.000
C2	0.000	0.554	0.000
C3	0.511	-0.885	0.000
C4	-0.611	-1.923	0.000
O5	-1.182	0.814	0.000
H6	0.589	2.624	0.000
H7	1.712	1.548	0.880
H8	1.712	1.548	-0.880
H9	-0.198	-2.936	0.000
H10	-1.247	-1.806	0.881
H11	-1.247	-1.806	-0.881
H12	1.168	-1.011	-0.872
H13	1.168	-1.011	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5244	2.5886	3.9404	2.3967	1.0909	1.0961	1.0961	4.7507	4.2455	4.2455	2.7960	2.7960
C2	1.5244		1.5273	2.5506	1.2107	2.1528	2.1667	2.1667	3.4955	2.8106	2.8106	2.1388	2.1388
C3	2.5886	1.5273		1.5282	2.3994	3.5105	2.8524	2.8524	2.1702	2.1718	2.1718	1.0989	1.0989
C4	3.9404	2.5506	1.5282		2.7958	4.7027	4.2678	4.2678	1.0942	1.0931	1.0931	2.1805	2.1805
O5	2.3967	1.2107	2.3994	2.7958		2.5331	3.1133	3.1133	3.8772	2.7648	2.7648	3.1011	3.1011
H6	1.0909	2.1528	3.5105	4.7027	2.5331		1.7874	1.7874	5.6160	4.8761	4.8761	3.7834	3.7834
H7	1.0961	2.1667	2.8524	4.2678	3.1133	1.7874		1.7607	4.9527	4.4727	4.8070	3.1491	2.6163
H8	1.0961	2.1667	2.8524	4.2678	3.1133	1.7874	1.7607		4.9527	4.8070	4.4727	2.6163	3.1491
H9	4.7507	3.4955	2.1702	1.0942	3.8772	5.6160	4.9527	4.9527		1.7759	1.7759	2.5163	2.5163
H10	4.2455	2.8106	2.1718	1.0931	2.7648	4.8761	4.4727	4.8070	1.7759		1.7621	3.0884	2.5424
H11	4.2455	2.8106	2.1718	1.0931	2.7648	4.8761	4.8070	4.4727	1.7759	1.7621		2.5424	3.0884
H12	2.7960	2.1388	1.0989	2.1805	3.1011	3.7834	3.1491	2.6163	2.5163	3.0884	2.5424		1.7445
H13	2.7960	2.1388	1.0989	2.1805	3.1011	3.7834	2.6163	3.1491	2.5163	2.5424	3.0884	1.7445

picture of 2-Butanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.045	C1	C2	O5	121.974
C2	C1	H6	109.692	C2	C1	H7	110.488
C2	C1	H8	110.488	C2	C3	C4	113.183
C2	C3	H12	107.948	C2	C3	H13	107.948
C3	C2	O5	121.981	C3	C4	H9	110.606
C3	C4	H10	110.797	C3	C4	H11	110.797
C4	C3	H12	111.147	C4	C3	H13	111.147
H6	C1	H7	109.629	H6	C1	H8	109.629
H7	C1	H8	106.870	H9	C4	H10	108.567
H9	C4	H11	108.567	H10	C4	H11	107.406
H12	C3	H13	105.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-232.500514
Energy at 298.15K	-232.508656
HF Energy	-232.500514
Nuclear repulsion energy	175.751634

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3041	13.08
2	A	3129	3020	24.43
3	A	3122	3013	24.52
4	A	3094	2986	12.57
5	A	3048	2942	23.88
6	A	3041	2935	10.76
7	A	3032	2926	10.33
8	A	3012	2907	17.77
9	A	1793	1730	126.05
10	A	1510	1457	5.89
11	A	1504	1452	5.06
12	A	1489	1437	7.41
13	A	1477	1425	15.16
14	A	1460	1408	4.10
15	A	1417	1367	3.34
16	A	1386	1337	30.90
17	A	1364	1317	12.90
18	A	1282	1237	0.09
19	A	1185	1144	76.70
20	A	1129	1089	0.19
21	A	1105	1066	1.28
22	A	995	960	2.62
23	A	942	909	3.08
24	A	932	900	12.55
25	A	755	729	2.75
26	A	745	719	2.60
27	A	577	557	8.30
28	A	466	450	0.03
29	A	386	373	4.14
30	A	237	228	4.69
31	A	189	183	0.16
32	A	109	105	0.01
33	A	42	41	0.11

Unscaled Zero Point Vibrational Energy (zpe) 24552.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 23693.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.31809	0.11955	0.09127

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.894	-0.494	-0.000
C2	-0.526	0.168	0.000
C3	0.681	-0.764	0.000
C4	2.014	-0.021	-0.000
O5	-0.400	1.376	-0.000
H6	-2.674	0.269	-0.001
H7	-2.008	-1.138	-0.880
H8	-2.008	-1.137	0.881
H9	2.850	-0.727	-0.000
H10	2.100	0.621	-0.880
H11	2.100	0.621	0.881
H12	0.594	-1.428	0.872
H13	0.594	-1.428	-0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5202	2.5888	3.9367	2.3934	1.0908	1.0963	1.0963	4.7495	4.2393	4.2395	2.7967	2.7966
C2	1.5202		1.5239	2.5466	1.2144	2.1504	2.1624	2.1623	3.4919	2.8061	2.8063	2.1351	2.1351
C3	2.5888	1.5239		1.5264	2.3966	3.5095	2.8532	2.8537	2.1694	2.1698	2.1698	1.0994	1.0994
C4	3.9367	2.5466	1.5264		2.7888	4.6966	4.2656	4.2660	1.0941	1.0932	1.0932	2.1810	2.1810
O5	2.3934	1.2144	2.3966	2.7888		2.5287	3.1108	3.1105	3.8705	2.7555	2.7559	3.0994	3.0994
H6	1.0908	2.1504	3.5095	4.6966	2.5287		1.7879	1.7879	5.6124	4.8666	4.8671	3.7836	3.7833
H7	1.0963	2.1624	2.8532	4.2656	3.1108	1.7879		1.7604	4.9534	4.4685	4.8029	3.1495	2.6173
H8	1.0963	2.1623	2.8537	4.2660	3.1105	1.7879	1.7604		4.9540	4.8030	4.4686	2.6180	3.1502
H9	4.7495	3.4919	2.1694	1.0941	3.8705	5.6124	4.9534	4.9540		1.7764	1.7764	2.5182	2.5180
H10	4.2393	2.8061	2.1698	1.0932	2.7555	4.8666	4.4685	4.8030	1.7764		1.7611	3.0885	2.5433
H11	4.2395	2.8063	2.1698	1.0932	2.7559	4.8671	4.8029	4.4686	1.7764	1.7611		2.5431	3.0885
H12	2.7967	2.1351	1.0994	2.1810	3.0994	3.7836	3.1495	2.6180	2.5182	3.0885	2.5431		1.7437
H13	2.7966	2.1351	1.0994	2.1810	3.0994	3.7833	2.6173	3.1502	2.5180	2.5433	3.0885	1.7437

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	116.516	C1	C2	O5	121.748
C2	C1	H6	109.799	C2	C1	H7	110.427
C2	C1	H8	110.420	C2	C3	C4	113.205
C2	C3	H12	107.856	C2	C3	H13	107.859
C3	C2	O5	121.736	C3	C4	H9	110.681
C3	C4	H10	110.766	C3	C4	H11	110.766
C4	C3	H12	111.285	C4	C3	H13	111.286
H6	C1	H7	109.668	H6	C1	H8	109.663
H7	C1	H8	106.816	H9	C4	H10	108.609
H9	C4	H11	108.608	H10	C4	H11	107.308
H12	C3	H13	104.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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