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 B97D3/6-31G*

	hartrees
Energy at 0K	-232.324727
Energy at 298.15K
HF Energy	-232.324727
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3053	15.23
2	A'	3082	3021	28.01
3	A'	3008	2949	27.49
4	A'	2990	2932	11.64
5	A'	2966	2907	20.20
6	A'	1761	1727	121.95
7	A'	1501	1472	7.04
8	A'	1468	1439	16.10
9	A'	1451	1422	4.31
10	A'	1408	1381	4.78
11	A'	1375	1348	33.70
12	A'	1354	1328	15.08
13	A'	1170	1147	81.72
14	A'	1096	1074	1.41
15	A'	991	971	2.65
16	A'	923	905	14.66
17	A'	744	729	3.43
18	A'	575	563	6.22
19	A'	397	390	3.82
20	A'	246	241	4.85
21	A"	3090	3029	28.80
22	A"	3053	2993	15.68
23	A"	2996	2938	13.39
24	A"	1497	1468	5.68
25	A"	1478	1449	9.54
26	A"	1271	1246	0.04
27	A"	1116	1094	0.32
28	A"	939	921	4.29
29	A"	744	730	3.10
30	A"	461	451	0.01
31	A"	202	198	0.18
32	A"	100	98	0.02
33	A"	57i	56i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 24252.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 23777.6 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 B97D3/6-31G*

A	B	C
0.31318	0.11859	0.09034

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.071	1.644	0.000
C2	0.000	0.556	0.000
C3	0.509	-0.887	0.000
C4	-0.606	-1.933	0.000
O5	-1.193	0.826	0.000
H6	0.601	2.634	0.000
H7	1.720	1.543	0.884
H8	1.720	1.543	-0.884
H9	-0.187	-2.949	0.000
H10	-1.247	-1.819	0.884
H11	-1.247	-1.819	-0.884
H12	1.172	-1.010	-0.875
H13	1.172	-1.010	0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5260	2.5921	3.9503	2.4070	1.0958	1.1015	1.1015	4.7616	4.2596	4.2596	2.7958	2.7958
C2	1.5260		1.5305	2.5621	1.2230	2.1623	2.1710	2.1710	3.5103	2.8248	2.8248	2.1429	2.1429
C3	2.5921	1.5305		1.5292	2.4144	3.5216	2.8551	2.8551	2.1763	2.1760	2.1760	1.1047	1.1047
C4	3.9503	2.5621	1.5292		2.8201	4.7234	4.2749	4.2749	1.0991	1.0980	1.0980	2.1864	2.1864
O5	2.4070	1.2230	2.4144	2.8201		2.5470	3.1276	3.1276	3.9061	2.7889	2.7889	3.1187	3.1187
H6	1.0958	2.1623	3.5216	4.7234	2.5470		1.7955	1.7955	5.6378	4.9012	4.9012	3.7901	3.7901
H7	1.1015	2.1710	2.8551	4.2749	3.1276	1.7955		1.7680	4.9592	4.4840	4.8201	3.1481	2.6107
H8	1.1015	2.1710	2.8551	4.2749	3.1276	1.7955	1.7680		4.9592	4.8201	4.4840	2.6107	3.1481
H9	4.7616	3.5103	2.1763	1.0991	3.9061	5.6378	4.9592	4.9592		1.7840	1.7840	2.5245	2.5245
H10	4.2596	2.8248	2.1760	1.0980	2.7889	4.9012	4.4840	4.8201	1.7840		1.7686	3.0988	2.5508
H11	4.2596	2.8248	2.1760	1.0980	2.7889	4.9012	4.8201	4.4840	1.7840	1.7686		2.5508	3.0988
H12	2.7958	2.1429	1.1047	2.1864	3.1187	3.7901	3.1481	2.6107	2.5245	3.0988	2.5508		1.7505
H13	2.7958	2.1429	1.1047	2.1864	3.1187	3.7901	2.6107	3.1481	2.5245	2.5508	3.0988	1.7505

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	115.656	C1	C2	O5	122.015
C2	C1	H6	109.830	C2	C1	H7	110.564
C2	C1	H8	110.564	C2	C3	C4	113.688
C2	C3	H12	107.892	C2	C3	H13	107.892
C3	C2	O5	122.329	C3	C4	H9	110.637
C3	C4	H10	110.843	C3	C4	H11	110.843
C4	C3	H12	110.997	C4	C3	H13	110.997
H6	C1	H7	109.522	H6	C1	H8	109.522
H7	C1	H8	106.784	H9	C4	H10	108.514
H9	C4	H11	108.514	H10	C4	H11	107.384
H12	C3	H13	104.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	0.441
3	C	-0.357
4	C	-0.446
5	O	-0.419
6	H	0.183
7	H	0.170
8	H	0.170
9	H	0.144
10	H	0.166
11	H	0.166
12	H	0.161
13	H	0.161

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.563	-0.623	0.000	2.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.307	2.256	0.000
y	2.256	-30.873	0.000
z	0.000	0.000	-30.154

Traceless
	x	y	z
x	-2.794	2.256	0.000
y	2.256	0.858	0.000
z	0.000	0.000	1.936

Polar
3z²-r²	3.873
x²-y²	-2.434
xy	2.256
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.270	0.272	0.000
y	0.272	7.549	0.000
z	0.000	0.000	5.415

<r²> (average value of r²) Å²

<r²>	138.198
(<r²>)^1/2	11.756

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-232.324746
Energy at 298.15K
HF Energy	-232.324746
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3053	15.17
2	A	3091	3030	28.63
3	A	3083	3022	27.88
4	A	3053	2993	15.74
5	A	3009	2950	27.61
6	A	2996	2937	13.47
7	A	2991	2932	11.47
8	A	2965	2907	20.18
9	A	1761	1726	121.88
10	A	1501	1472	7.10
11	A	1496	1467	5.72
12	A	1478	1449	9.51
13	A	1468	1440	16.68
14	A	1452	1424	3.52
15	A	1411	1383	4.77
16	A	1378	1351	33.47
17	A	1356	1330	15.67
18	A	1275	1250	0.04
19	A	1171	1148	81.43
20	A	1117	1095	0.31
21	A	1095	1074	1.51
22	A	991	972	2.65
23	A	942	923	4.33
24	A	924	906	14.76
25	A	748	733	3.03
26	A	745	730	3.41
27	A	575	564	6.28
28	A	462	453	0.01
29	A	397	390	3.80
30	A	246	241	4.92
31	A	197	193	0.17
32	A	99	97	0.00
33	A	35i	34i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 24275.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 23799.6 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 B97D3/6-31G*

A	B	C
0.31335	0.11861	0.09037

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.895	-0.507	0.000
C2	-0.529	0.172	0.000
C3	0.685	-0.759	-0.000
C4	2.025	-0.023	0.000
O5	-0.414	1.390	-0.000
H6	-2.689	0.247	-0.000
H7	-2.002	-1.156	-0.883
H8	-2.002	-1.155	0.884
H9	2.861	-0.737	-0.000
H10	2.116	0.622	-0.884
H11	2.116	0.621	0.884
H12	0.597	-1.428	0.875
H13	0.597	-1.428	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5257	2.5921	3.9499	2.4067	1.0957	1.1015	1.1015	4.7611	4.2591	4.2591	2.7966	2.7967
C2	1.5257		1.5300	2.5615	1.2229	2.1617	2.1713	2.1712	3.5093	2.8243	2.8243	2.1430	2.1430
C3	2.5921	1.5300		1.5291	2.4136	3.5212	2.8558	2.8562	2.1758	2.1760	2.1760	1.1048	1.1048
C4	3.9499	2.5615	1.5291		2.8187	4.7222	4.2755	4.2757	1.0990	1.0980	1.0980	2.1862	2.1862
O5	2.4067	1.2229	2.4136	2.8187		2.5460	3.1279	3.1276	3.9046	2.7874	2.7877	3.1186	3.1185
H6	1.0957	2.1617	3.5212	4.7222	2.5460		1.7954	1.7954	5.6365	4.8997	4.8999	3.7909	3.7907
H7	1.1015	2.1713	2.8558	4.2755	3.1279	1.7954		1.7676	4.9595	4.4846	4.8204	3.1492	2.6125
H8	1.1015	2.1712	2.8562	4.2757	3.1276	1.7954	1.7676		4.9599	4.8206	4.4844	2.6128	3.1500
H9	4.7611	3.5093	2.1758	1.0990	3.9046	5.6365	4.9595	4.9599		1.7841	1.7841	2.5235	2.5234
H10	4.2591	2.8243	2.1760	1.0980	2.7874	4.8997	4.4846	4.8206	1.7841		1.7687	3.0986	2.5507
H11	4.2591	2.8243	2.1760	1.0980	2.7877	4.8999	4.8204	4.4844	1.7841	1.7687		2.5506	3.0986
H12	2.7966	2.1430	1.1048	2.1862	3.1186	3.7909	3.1492	2.6128	2.5235	3.0986	2.5506		1.7503
H13	2.7967	2.1430	1.1048	2.1862	3.1185	3.7907	2.6125	3.1500	2.5234	2.5507	3.0986	1.7503

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	116.380	C1	C2	O5	121.601
C2	C1	H6	110.067	C2	C1	H7	110.417
C2	C1	H8	110.413	C2	C3	C4	113.979
C2	C3	H12	107.720	C2	C3	H13	107.720
C3	C2	O5	122.018	C3	C4	H9	110.849
C3	C4	H10	110.792	C3	C4	H11	110.792
C4	C3	H12	111.101	C4	C3	H13	111.102
H6	C1	H7	109.554	H6	C1	H8	109.550
H7	C1	H8	106.779	H9	C4	H10	108.524
H9	C4	H11	108.524	H10	C4	H11	107.244
H12	C3	H13	104.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	0.441
3	C	-0.358
4	C	-0.446
5	O	-0.419
6	H	0.183
7	H	0.170
8	H	0.170
9	H	0.144
10	H	0.166
11	H	0.166
12	H	0.161
13	H	0.161

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.205	-2.630	0.000	2.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.776	1.102	-0.000
y	1.102	-34.399	0.001
z	-0.000	0.001	-30.154

Traceless
	x	y	z
x	2.500	1.102	-0.000
y	1.102	-4.434	0.001
z	-0.000	0.001	1.934

Polar
3z²-r²	3.867
x²-y²	4.623
xy	1.102
xz	-0.000
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.679	0.138	-0.000
y	0.138	7.136	-0.000
z	-0.000	-0.000	5.414

<r²> (average value of r²) Å²

<r²>	138.166
(<r²>)^1/2	11.754

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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