CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-231.997810
Energy at 298.15K
HF Energy	-231.081839
Nuclear repulsion energy	176.610566

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3043	6.23
2	A'	3181	3020	15.34
3	A'	3091	2935	18.56
4	A'	3079	2924	7.47
5	A'	3068	2913	11.20
6	A'	1769	1680	95.05
7	A'	1516	1439	7.85
8	A'	1481	1406	19.31
9	A'	1463	1389	5.16
10	A'	1420	1348	5.12
11	A'	1398	1328	56.84
12	A'	1374	1304	8.03
13	A'	1203	1142	56.92
14	A'	1120	1064	0.53
15	A'	1016	965	3.95
16	A'	952	904	7.72
17	A'	779	740	3.42
18	A'	591	562	8.68
19	A'	401	381	3.84
20	A'	250	237	4.66
21	A"	3183	3023	15.74
22	A"	3160	3000	6.21
23	A"	3110	2953	5.62
24	A"	1510	1434	7.86
25	A"	1494	1419	9.39
26	A"	1292	1227	0.07
27	A"	1135	1078	0.03
28	A"	955	907	2.58
29	A"	758	719	2.31
30	A"	472	448	0.04
31	A"	211	200	0.16
32	A"	108	102	0.09
33	A"	21i	20i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 24861.2 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 23605.7 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/cc-pVTZ

A	B	C
0.31848	0.12143	0.09236

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.062	1.627	0.000
C2	0.000	0.549	0.000
C3	0.513	-0.878	0.000
C4	-0.604	-1.906	0.000
O5	-1.184	0.809	0.000
H6	0.589	2.604	0.000
H7	1.701	1.526	0.877
H8	1.701	1.526	-0.877
H9	-0.195	-2.914	0.000
H10	-1.236	-1.788	0.877
H11	-1.236	-1.788	-0.877
H12	1.163	-0.998	-0.870
H13	1.163	-0.998	0.870

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5136	2.5646	3.9067	2.3909	1.0854	1.0898	1.0898	4.7126	4.2087	4.2087	2.7678	2.7678
C2	1.5136		1.5160	2.5285	1.2126	2.1381	2.1488	2.1488	3.4691	2.7851	2.7851	2.1220	2.1220
C3	2.5646	1.5160		1.5180	2.3927	3.4829	2.8214	2.8214	2.1562	2.1574	2.1574	1.0928	1.0928
C4	3.9067	2.5285	1.5180		2.7768	4.6658	4.2265	4.2265	1.0881	1.0872	1.0872	2.1686	2.1686
O5	2.3909	1.2126	2.3927	2.7768		2.5236	3.0997	3.0997	3.8529	2.7414	2.7414	3.0875	3.0875
H6	1.0854	2.1381	3.4829	4.6658	2.5236		1.7798	1.7798	5.5743	4.8364	4.8364	3.7503	3.7503
H7	1.0898	2.1488	2.8214	4.2265	3.0997	1.7798		1.7543	4.9075	4.4281	4.7627	3.1169	2.5812
H8	1.0898	2.1488	2.8214	4.2265	3.0997	1.7798	1.7543		4.9075	4.7627	4.4281	2.5812	3.1169
H9	4.7126	3.4691	2.1562	1.0881	3.8529	5.5743	4.9075	4.9075		1.7669	1.7669	2.5044	2.5044
H10	4.2087	2.7851	2.1574	1.0872	2.7414	4.8364	4.4281	4.7627	1.7669		1.7532	3.0706	2.5254
H11	4.2087	2.7851	2.1574	1.0872	2.7414	4.8364	4.7627	4.4281	1.7669	1.7532		2.5254	3.0706
H12	2.7678	2.1220	1.0928	2.1686	3.0875	3.7503	3.1169	2.5812	2.5044	3.0706	2.5254		1.7400
H13	2.7678	2.1220	1.0928	2.1686	3.0875	3.7503	2.5812	3.1169	2.5044	2.5254	3.0706	1.7400

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	115.673	C1	C2	O5	122.182
C2	C1	H6	109.602	C2	C1	H7	110.193
C2	C1	H8	110.193	C2	C3	C4	112.895
C2	C3	H12	107.757	C2	C3	H13	107.757
C3	C2	O5	122.146	C3	C4	H9	110.571
C3	C4	H10	110.717	C3	C4	H11	110.717
C4	C3	H12	111.275	C4	C3	H13	111.275
H6	C1	H7	109.812	H6	C1	H8	109.812
H7	C1	H8	107.198	H9	C4	H10	108.638
H9	C4	H11	108.638	H10	C4	H11	107.467
H12	C3	H13	105.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-231.997809
Energy at 298.15K	-232.006086
Nuclear repulsion energy	176.609426

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3042	6.18
2	A	3184	3023	14.86
3	A	3180	3019	15.99
4	A	3160	3000	6.35
5	A	3110	2953	5.96
6	A	3091	2935	18.60
7	A	3079	2923	6.73
8	A	3067	2912	11.69
9	A	1769	1680	95.26
10	A	1516	1439	7.88
11	A	1510	1434	7.79
12	A	1495	1419	9.29
13	A	1481	1406	18.35
14	A	1463	1389	5.91
15	A	1420	1348	5.09
16	A	1399	1328	56.84
17	A	1374	1304	7.77
18	A	1292	1227	0.07
19	A	1203	1142	57.69
20	A	1134	1077	0.08
21	A	1120	1063	0.55
22	A	1016	965	3.90
23	A	959	911	3.81
24	A	951	903	6.69
25	A	780	740	3.38
26	A	757	719	2.26
27	A	592	562	8.62
28	A	472	448	0.16
29	A	401	380	3.82
30	A	250	237	4.67
31	A	210	200	0.16
32	A	107	101	0.10
33	A	47	45	0.07

Unscaled Zero Point Vibrational Energy (zpe) 24894.8 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 23637.6 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/cc-pVTZ

A	B	C
0.31833	0.12140	0.09239

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.877	-0.498	0.022
C2	0.522	0.166	-0.013
C3	-0.675	-0.760	-0.039
C4	-2.000	-0.024	0.032
O5	0.400	1.378	-0.015
H6	2.658	0.246	-0.099
H7	2.006	-1.005	0.979
H8	1.955	-1.255	-0.757
H9	-2.833	-0.722	-0.005
H10	-2.071	0.553	0.951
H11	-2.094	0.675	-0.796
H12	-0.602	-1.359	-0.950
H13	-0.565	-1.471	0.784

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5095	2.5664	3.9064	2.3884	1.0853	1.0904	1.0893	4.7160	4.1903	4.2211	2.7992	2.7376
C2	1.5095		1.5138	2.5300	1.2179	2.1389	2.1348	2.1510	3.4712	2.7939	2.7779	2.1140	2.1210
C3	2.5664	1.5138		1.5175	2.3927	3.4819	2.8778	2.7710	2.1589	2.1569	2.1553	1.0934	1.0929
C4	3.9064	2.5300	1.5175		2.7795	4.6677	4.2317	4.2170	1.0879	1.0874	1.0870	2.1684	2.1721
O5	2.3884	1.2179	2.3927	2.7795		2.5275	3.0410	3.1472	3.8552	2.7784	2.7060	3.0609	3.1121
H6	1.0853	2.1389	3.4819	4.6677	2.5275		1.7758	1.7837	5.5767	4.8541	4.8220	3.7322	3.7574
H7	1.0904	2.1348	2.8778	4.2317	3.0410	1.7758		1.7541	4.9462	4.3647	4.7730	3.2632	2.6203
H8	1.0893	2.1510	2.7710	4.2170	3.1472	1.7837	1.7541		4.8762	4.7326	4.4860	2.5667	2.9620
H9	4.7160	3.4712	2.1589	1.0879	3.8552	5.5767	4.9462	4.8762		1.7666	1.7672	2.5053	2.5152
H10	4.1903	2.7939	2.1569	1.0874	2.7784	4.8541	4.3647	4.7326	1.7666		1.7512	3.0706	2.5278
H11	4.2211	2.7779	2.1553	1.0870	2.7060	4.8220	4.7730	4.4860	1.7672	1.7512		2.5272	3.0718
H12	2.7992	2.1140	1.0934	2.1684	3.0609	3.7322	3.2632	2.5667	2.5053	3.0706	2.5272		1.7384
H13	2.7376	2.1210	1.0929	2.1721	3.1121	3.7574	2.6203	2.9620	2.5152	2.5278	3.0718	1.7384

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	116.182	C1	C2	O5	121.888
C2	C1	H6	109.958	C2	C1	H7	109.332
C2	C1	H8	110.688	C2	C3	C4	113.152
C2	C3	H12	107.254	C2	C3	H13	107.821
C3	C2	O5	121.929	C3	C4	H9	110.837
C3	C4	H10	110.705	C3	C4	H11	110.604
C4	C3	H12	111.266	C4	C3	H13	111.593
H6	C1	H7	109.413	H6	C1	H8	110.223
H7	C1	H8	107.174	H9	C4	H10	108.610
H9	C4	H11	108.690	H10	C4	H11	107.292
H12	C3	H13	105.340

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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