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 MP2/TZVP

	hartrees
Energy at 0K	-231.862190
Energy at 298.15K
HF Energy	-231.074870
Nuclear repulsion energy	176.283947

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3045	8.42
2	A'	3188	3022	18.49
3	A'	3099	2937	20.32
4	A'	3088	2927	11.66
5	A'	3078	2918	10.23
6	A'	1762	1671	94.24
7	A'	1522	1442	7.78
8	A'	1496	1418	17.97
9	A'	1477	1400	3.66
10	A'	1442	1367	5.56
11	A'	1414	1341	46.62
12	A'	1394	1321	10.64
13	A'	1210	1147	60.56
14	A'	1131	1072	0.71
15	A'	1020	967	3.15
16	A'	960	910	9.55
17	A'	781	740	3.26
18	A'	598	567	7.60
19	A'	408	386	3.18
20	A'	253	240	4.32
21	A"	3194	3027	20.44
22	A"	3169	3004	8.79
23	A"	3123	2960	7.01
24	A"	1516	1437	6.87
25	A"	1495	1417	11.84
26	A"	1295	1228	0.41
27	A"	1147	1087	0.00
28	A"	955	905	1.70
29	A"	772	732	1.95
30	A"	464	440	0.21
31	A"	226	214	0.16
32	A"	98	93	0.11
33	A"	82i	77i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 24952.1 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 23652.1 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/TZVP

A	B	C
0.31714	0.12085	0.09194

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.054	1.636	0.000
C2	0.000	0.551	0.000
C3	0.514	-0.876	0.000
C4	-0.591	-1.917	0.000
O5	-1.192	0.809	0.000
H6	0.581	2.614	0.000
H7	1.692	1.534	0.879
H8	1.692	1.534	-0.879
H9	-0.169	-2.922	0.000
H10	-1.225	-1.806	0.878
H11	-1.225	-1.806	-0.878
H12	1.165	-0.990	-0.872
H13	1.165	-0.990	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5124	2.5689	3.9154	2.3933	1.0870	1.0913	1.0913	4.7192	4.2202	4.2202	2.7686	2.7686
C2	1.5124		1.5167	2.5382	1.2197	2.1434	2.1457	2.1457	3.4773	2.7977	2.7977	2.1193	2.1193
C3	2.5689	1.5167		1.5187	2.3980	3.4907	2.8231	2.8231	2.1576	2.1591	2.1591	1.0943	1.0943
C4	3.9154	2.5382	1.5187		2.7919	4.6806	4.2310	4.2310	1.0897	1.0888	1.0888	2.1693	2.1693
O5	2.3933	1.2197	2.3980	2.7919		2.5300	3.1014	3.1014	3.8689	2.7586	2.7586	3.0907	3.0907
H6	1.0870	2.1434	3.4907	4.6806	2.5300		1.7819	1.7819	5.5870	4.8549	4.8549	3.7536	3.7536
H7	1.0913	2.1457	2.8231	4.2310	3.1014	1.7819		1.7587	4.9092	4.4350	4.7705	3.1171	2.5784
H8	1.0913	2.1457	2.8231	4.2310	3.1014	1.7819	1.7587		4.9092	4.7705	4.4350	2.5784	3.1171
H9	4.7192	3.4773	2.1576	1.0897	3.8689	5.5870	4.9092	4.9092		1.7696	1.7696	2.5054	2.5054
H10	4.2202	2.7977	2.1591	1.0888	2.7586	4.8549	4.4350	4.7705	1.7696		1.7558	3.0731	2.5260
H11	4.2202	2.7977	2.1591	1.0888	2.7586	4.8549	4.7705	4.4350	1.7696	1.7558		2.5260	3.0731
H12	2.7686	2.1193	1.0943	2.1693	3.0907	3.7536	3.1171	2.5784	2.5054	3.0731	2.5260		1.7447
H13	2.7686	2.1193	1.0943	2.1693	3.0907	3.7536	2.5784	3.1171	2.5054	2.5260	3.0731	1.7447

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	116.008	C1	C2	O5	121.958
C2	C1	H6	110.016	C2	C1	H7	109.938
C2	C1	H8	109.938	C2	C3	C4	113.480
C2	C3	H12	107.422	C2	C3	H13	107.422
C3	C2	O5	122.034	C3	C4	H9	110.536
C3	C4	H10	110.716	C3	C4	H11	110.716
C4	C3	H12	111.198	C4	C3	H13	111.198
H6	C1	H7	109.770	H6	C1	H8	109.770
H7	C1	H8	107.370	H9	C4	H10	108.650
H9	C4	H11	108.650	H10	C4	H11	107.481
H12	C3	H13	105.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-231.862334
Energy at 298.15K	-231.870728
HF Energy	-231.074870
Nuclear repulsion energy	176.281057

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3044	8.58
2	A	3196	3030	17.19
3	A	3185	3019	20.93
4	A	3169	3004	8.87
5	A	3122	2959	8.71
6	A	3098	2937	20.70
7	A	3086	2926	7.64
8	A	3075	2915	12.52
9	A	1763	1671	95.78
10	A	1523	1443	8.32
11	A	1517	1438	6.78
12	A	1499	1421	10.45
13	A	1493	1415	14.90
14	A	1477	1400	6.03
15	A	1442	1366	5.50
16	A	1415	1342	47.35
17	A	1394	1321	9.22
18	A	1298	1230	0.58
19	A	1210	1147	62.61
20	A	1145	1085	0.16
21	A	1129	1070	0.85
22	A	1021	968	2.94
23	A	975	924	4.68
24	A	961	911	7.61
25	A	784	743	2.73
26	A	768	728	2.18
27	A	600	569	7.23
28	A	468	444	1.02
29	A	404	383	2.95
30	A	253	240	4.34
31	A	226	214	0.19
32	A	121	115	0.07
33	A	73	69	0.26

Unscaled Zero Point Vibrational Energy (zpe) 25050.6 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 23745.4 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/TZVP

A	B	C
0.31514	0.12090	0.09217

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.876	-0.511	0.039
C2	-0.524	0.175	-0.023
C3	0.679	-0.753	-0.067
C4	2.006	-0.025	0.054
O5	-0.412	1.383	-0.024
H6	-2.666	0.213	-0.143
H7	-1.936	-1.324	-0.685
H8	-2.012	-0.950	1.030
H9	2.833	-0.733	0.011
H10	2.123	0.700	-0.750
H11	2.063	0.518	0.997
H12	0.560	-1.497	0.726
H13	0.624	-1.311	-1.008

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5176	2.5683	3.9125	2.3947	1.0868	1.0901	1.0919	4.7147	4.2518	4.1820	2.7168	2.8258
C2	1.5176		1.5195	2.5389	1.2132	2.1457	2.1628	2.1422	3.4779	2.7940	2.8014	2.1290	2.1199
C3	2.5683	1.5195		1.5189	2.3987	3.4820	2.7463	2.9124	2.1562	2.1590	2.1592	1.0939	1.0949
C4	3.9125	2.5389	1.5189		2.7992	4.6821	4.2156	4.2371	1.0898	1.0885	1.0891	2.1698	2.1660
O5	2.3947	1.2132	2.3987	2.7992		2.5421	3.1758	3.0187	3.8744	2.7236	2.8134	3.1308	3.0493
H6	1.0868	2.1457	3.4820	4.6821	2.5421		1.7860	1.7759	5.5821	4.8512	4.8734	3.7534	3.7274
H7	1.0901	2.1628	2.7463	4.2156	3.1758	1.7860		1.7565	4.8556	4.5353	4.7123	2.8726	2.5799
H8	1.0919	2.1422	2.9124	4.2371	3.0187	1.7759	1.7565		4.9561	4.7941	4.3311	2.6477	3.3511
H9	4.7147	3.4779	2.1562	1.0898	3.8744	5.5821	4.8556	4.9561		1.7710	1.7691	2.5021	2.5006
H10	4.2518	2.7940	2.1590	1.0885	2.7236	4.8512	4.5353	4.7941	1.7710		1.7570	3.0730	2.5210
H11	4.1820	2.8014	2.1592	1.0891	2.8134	4.8734	4.7123	4.3311	1.7691	1.7570		2.5274	3.0710
H12	2.7168	2.1290	1.0939	2.1698	3.1308	3.7534	2.8726	2.6477	2.5021	3.0730	2.5274		1.7449
H13	2.8258	2.1199	1.0949	2.1660	3.0493	3.7274	2.5799	3.3511	2.5006	2.5210	3.0710	1.7449

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	115.484	C1	C2	O5	122.154
C2	C1	H6	109.842	C2	C1	H7	111.006
C2	C1	H8	109.271	C2	C3	C4	113.363
C2	C3	H12	107.995	C2	C3	H13	107.245
C3	C2	O5	122.358	C3	C4	H9	110.409
C3	C4	H10	110.716	C3	C4	H11	110.690
C4	C3	H12	111.248	C4	C3	H13	110.890
H6	C1	H7	110.251	H6	C1	H8	109.195
H7	C1	H8	107.218	H9	C4	H10	108.790
H9	C4	H11	108.566	H10	C4	H11	107.585
H12	C3	H13	105.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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