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=FULL/6-31G*

	hartrees
Energy at 0K	-231.712656
Energy at 298.15K	-231.720972
HF Energy	-230.995530
Nuclear repulsion energy	176.027327

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3047	6.28
2	A'	3212	3026	16.93
3	A'	3124	2943	17.29
4	A'	3108	2928	5.07
5	A'	3090	2911	11.84
6	A'	1789	1686	73.82
7	A'	1563	1472	8.91
8	A'	1533	1445	19.62
9	A'	1523	1435	1.85
10	A'	1476	1390	5.64
11	A'	1448	1365	52.67
12	A'	1423	1341	11.17
13	A'	1235	1164	60.55
14	A'	1146	1080	1.13
15	A'	1038	978	3.91
16	A'	981	925	5.75
17	A'	793	747	2.43
18	A'	600	566	9.04
19	A'	411	388	4.26
20	A'	258	243	4.91
21	A"	3222	3036	16.05
22	A"	3189	3005	7.49
23	A"	3133	2952	8.10
24	A"	1560	1470	6.68
25	A"	1539	1450	11.52
26	A"	1324	1248	0.13
27	A"	1171	1104	0.18
28	A"	987	930	3.56
29	A"	786	741	3.22
30	A"	478	451	0.02
31	A"	221	208	0.14
32	A"	110	104	0.00
33	A"	38	35	0.09

Unscaled Zero Point Vibrational Energy (zpe) 25371.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 23904.9 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 MP2=FULL/6-31G*

A	B	C
0.31679	0.12076	0.09187

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.059	1.637	0.000
C2	0.000	0.549	0.000
C3	0.519	-0.879	0.000
C4	-0.597	-1.911	0.000
O5	-1.194	0.805	0.000
H6	0.572	2.613	0.000
H7	1.701	1.545	0.882
H8	1.701	1.545	-0.882
H9	-0.183	-2.923	0.000
H10	-1.231	-1.793	0.881
H11	-1.231	-1.793	-0.881
H12	1.172	-1.004	-0.874
H13	1.172	-1.004	0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5175	2.5731	3.9149	2.4012	1.0905	1.0947	1.0947	4.7253	4.2172	4.2172	2.7836	2.7836
C2	1.5175		1.5198	2.5315	1.2213	2.1413	2.1591	2.1591	3.4766	2.7893	2.7893	2.1329	2.1329
C3	2.5731	1.5198		1.5199	2.4025	3.4923	2.8373	2.8373	2.1606	2.1623	2.1623	1.0979	1.0979
C4	3.9149	2.5315	1.5199		2.7809	4.6722	4.2427	4.2427	1.0930	1.0918	1.0918	2.1717	2.1717
O5	2.4012	1.2213	2.4025	2.7809		2.5272	3.1155	3.1155	3.8623	2.7441	2.7441	3.1041	3.1041
H6	1.0905	2.1413	3.4923	4.6722	2.5272		1.7866	1.7866	5.5865	4.8417	4.8417	3.7686	3.7686
H7	1.0947	2.1591	2.8373	4.2427	3.1155	1.7866		1.7631	4.9280	4.4433	4.7801	3.1395	2.6030
H8	1.0947	2.1591	2.8373	4.2427	3.1155	1.7866	1.7631		4.9280	4.7801	4.4433	2.6030	3.1395
H9	4.7253	3.4766	2.1606	1.0930	3.8623	5.5865	4.9280	4.9280		1.7746	1.7746	2.5063	2.5063
H10	4.2172	2.7893	2.1623	1.0918	2.7441	4.8417	4.4433	4.7801	1.7746		1.7617	3.0787	2.5299
H11	4.2172	2.7893	2.1623	1.0918	2.7441	4.8417	4.7801	4.4433	1.7746	1.7617		2.5299	3.0787
H12	2.7836	2.1329	1.0979	2.1717	3.1041	3.7686	3.1395	2.6030	2.5063	3.0787	2.5299		1.7473
H13	2.7836	2.1329	1.0979	2.1717	3.1041	3.7686	2.6030	3.1395	2.5063	2.5299	3.0787	1.7473

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	115.805	C1	C2	O5	122.130
C2	C1	H6	109.280	C2	C1	H7	110.443
C2	C1	H8	110.443	C2	C3	C4	112.781
C2	C3	H12	108.052	C2	C3	H13	108.052
C3	C2	O5	122.065	C3	C4	H9	110.499
C3	C4	H10	110.707	C3	C4	H11	110.707
C4	C3	H12	111.089	C4	C3	H13	111.089
H6	C1	H7	109.689	H6	C1	H8	109.689
H7	C1	H8	107.273	H9	C4	H10	108.632
H9	C4	H11	108.632	H10	C4	H11	107.576
H12	C3	H13	105.447

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-231.712656
Energy at 298.15K	-231.720976
Nuclear repulsion energy	176.029644

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3047	6.29
2	A	3222	3036	16.04
3	A	3212	3026	16.93
4	A	3189	3005	7.50
5	A	3133	2952	8.10
6	A	3123	2943	17.30
7	A	3108	2928	5.07
8	A	3089	2911	11.85
9	A	1789	1686	73.85
10	A	1563	1472	8.92
11	A	1560	1470	6.68
12	A	1539	1450	11.51
13	A	1533	1445	19.61
14	A	1523	1435	1.86
15	A	1476	1390	5.63
16	A	1448	1365	52.71
17	A	1423	1341	11.13
18	A	1324	1248	0.13
19	A	1235	1164	60.55
20	A	1171	1104	0.18
21	A	1146	1080	1.13
22	A	1038	978	3.91
23	A	987	930	3.56
24	A	981	925	5.76
25	A	793	747	2.42
26	A	786	741	3.21
27	A	600	566	9.05
28	A	478	451	0.02
29	A	411	388	4.26
30	A	258	243	4.91
31	A	221	208	0.14
32	A	110	104	0.00
33	A	39	36	0.09

Unscaled Zero Point Vibrational Energy (zpe) 25372.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 23905.6 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=FULL/6-31G*

A	B	C
0.31682	0.12076	0.09187

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	-0.495	0.000
C2	0.523	0.161	-0.000
C3	-0.677	-0.765	-0.000
C4	-2.003	-0.021	0.000
O5	0.396	1.382	-0.000
H6	2.659	0.273	0.001
H7	1.999	-1.135	0.881
H8	2.001	-1.134	-0.881
H9	-2.840	-0.724	-0.000
H10	-2.086	0.619	0.881
H11	-2.086	0.620	-0.879
H12	-0.594	-1.426	-0.873
H13	-0.593	-1.426	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5121	2.5769	3.9171	2.3960	1.0902	1.0945	1.0945	4.7306	4.2173	4.2177	2.7885	2.7877
C2	1.5121		1.5160	2.5326	1.2273	2.1390	2.1529	2.1530	3.4773	2.7914	2.7911	2.1279	2.1276
C3	2.5769	1.5160		1.5198	2.3999	3.4942	2.8424	2.8433	2.1626	2.1618	2.1618	1.0981	1.0981
C4	3.9171	2.5326	1.5198		2.7791	4.6714	4.2467	4.2478	1.0928	1.0913	1.0913	2.1728	2.1727
O5	2.3960	1.2273	2.3999	2.7791		2.5202	3.1112	3.1109	3.8606	2.7419	2.7411	3.1023	3.1023
H6	1.0902	2.1390	3.4942	4.6714	2.5202		1.7861	1.7861	5.5885	4.8382	4.8387	3.7726	3.7715
H7	1.0945	2.1529	2.8424	4.2467	3.1112	1.7861		1.7625	4.9358	4.4455	4.7820	3.1445	2.6092
H8	1.0945	2.1530	2.8433	4.2478	3.1109	1.7861	1.7625		4.9369	4.7826	4.4470	2.6110	3.1447
H9	4.7306	3.4773	2.1626	1.0928	3.8606	5.5885	4.9358	4.9369		1.7739	1.7739	2.5096	2.5098
H10	4.2173	2.7914	2.1618	1.0913	2.7419	4.8382	4.4455	4.7826	1.7739		1.7595	3.0791	2.5315
H11	4.2177	2.7911	2.1618	1.0913	2.7411	4.8387	4.7820	4.4470	1.7739	1.7595		2.5322	3.0790
H12	2.7885	2.1279	1.0981	2.1728	3.1023	3.7726	3.1445	2.6110	2.5096	3.0791	2.5322		1.7451
H13	2.7877	2.1276	1.0981	2.1727	3.1023	3.7715	2.6092	3.1447	2.5098	2.5315	3.0790	1.7451

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	116.645	C1	C2	O5	121.659
C2	C1	H6	109.501	C2	C1	H7	110.343
C2	C1	H8	110.350	C2	C3	C4	113.076
C2	C3	H12	107.912	C2	C3	H13	107.893
C3	C2	O5	121.696	C3	C4	H9	110.681
C3	C4	H10	110.694	C3	C4	H11	110.697
C4	C3	H12	111.176	C4	C3	H13	111.164
H6	C1	H7	109.681	H6	C1	H8	109.688
H7	C1	H8	107.249	H9	C4	H10	108.618
H9	C4	H11	108.618	H10	C4	H11	107.436
H12	C3	H13	105.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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