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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-232.569985
Energy at 298.15K
HF Energy	-232.569985
Nuclear repulsion energy	176.138520

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3024	10.35
2	A'	3108	2992	20.99
3	A'	3046	2932	22.84
4	A'	3034	2921	8.11
5	A'	3012	2899	16.95
6	A'	1785	1719	156.42
7	A'	1501	1445	8.13
8	A'	1468	1413	22.31
9	A'	1453	1398	4.31
10	A'	1419	1366	5.63
11	A'	1389	1337	42.31
12	A'	1372	1320	13.46
13	A'	1189	1144	71.98
14	A'	1107	1066	1.56
15	A'	1002	964	2.30
16	A'	940	904	14.78
17	A'	760	731	3.68
18	A'	590	568	8.36
19	A'	403	387	3.78
20	A'	247	238	5.21
21	A"	3115	2998	22.92
22	A"	3087	2972	9.80
23	A"	3034	2920	7.80
24	A"	1494	1438	7.61
25	A"	1478	1423	9.44
26	A"	1285	1237	0.02
27	A"	1135	1092	0.22
28	A"	954	918	3.07
29	A"	755	727	2.80
30	A"	476	458	0.08
31	A"	202	195	0.18
32	A"	101	97	0.09
33	A"	30i	29i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 24524.8 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 23607.5 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 B3LYP/Def2TZVPP

A	B	C
0.32004	0.11950	0.09137

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.068	1.635	0.000
C2	0.000	0.556	0.000
C3	0.500	-0.883	0.000
C4	-0.610	-1.927	0.000
O5	-1.175	0.827	0.000
H6	0.602	2.616	0.000
H7	1.710	1.534	0.878
H8	1.710	1.534	-0.878
H9	-0.189	-2.933	0.000
H10	-1.246	-1.821	0.877
H11	-1.246	-1.821	-0.877
H12	1.155	-1.006	-0.869
H13	1.155	-1.006	0.869

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5181	2.5806	3.9375	2.3841	1.0871	1.0920	1.0920	4.7379	4.2505	4.2505	2.7811	2.7811
C2	1.5181		1.5231	2.5571	1.2061	2.1466	2.1570	2.1570	3.4943	2.8235	2.8235	2.1279	2.1279
C3	2.5806	1.5231		1.5245	2.3940	3.5006	2.8418	2.8418	2.1635	2.1681	2.1681	1.0948	1.0948
C4	3.9375	2.5571	1.5245		2.8122	4.7026	4.2588	4.2588	1.0903	1.0890	1.0890	2.1724	2.1724
O5	2.3841	1.2061	2.3940	2.8122		2.5214	3.0976	3.0976	3.8877	2.7908	2.7908	3.0895	3.0895
H6	1.0871	2.1466	3.5006	4.7026	2.5214		1.7806	1.7806	5.6059	4.8862	4.8862	3.7659	3.7659
H7	1.0920	2.1570	2.8418	4.2588	3.0976	1.7806		1.7551	4.9333	4.4719	4.8040	3.1321	2.6001
H8	1.0920	2.1570	2.8418	4.2588	3.0976	1.7806	1.7551		4.9333	4.8040	4.4719	2.6001	3.1321
H9	4.7379	3.4943	2.1635	1.0903	3.8877	5.6059	4.9333	4.9333		1.7676	1.7676	2.5054	2.5054
H10	4.2505	2.8235	2.1681	1.0890	2.7908	4.8862	4.4719	4.8040	1.7676		1.7548	3.0789	2.5358
H11	4.2505	2.8235	2.1681	1.0890	2.7908	4.8862	4.8040	4.4719	1.7676	1.7548		2.5358	3.0789
H12	2.7811	2.1279	1.0948	2.1724	3.0895	3.7659	3.1321	2.6001	2.5054	3.0789	2.5358		1.7376
H13	2.7811	2.1279	1.0948	2.1724	3.0895	3.7659	2.6001	3.1321	2.5054	2.5358	3.0789	1.7376

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	116.104	C1	C2	O5	121.708
C2	C1	H6	109.865	C2	C1	H7	110.393
C2	C1	H8	110.393	C2	C3	C4	114.081
C2	C3	H12	107.619	C2	C3	H13	107.619
C3	C2	O5	122.188	C3	C4	H9	110.565
C3	C4	H10	111.006	C3	C4	H11	111.006
C4	C3	H12	111.001	C4	C3	H13	111.001
H6	C1	H7	109.597	H6	C1	H8	109.597
H7	C1	H8	106.949	H9	C4	H10	108.399
H9	C4	H11	108.399	H10	C4	H11	107.347
H12	C3	H13	105.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.247
2	C	0.192
3	C	-0.101
4	C	-0.239
5	O	-0.290
6	H	0.107
7	H	0.089
8	H	0.089
9	H	0.082
10	H	0.087
11	H	0.087
12	H	0.072
13	H	0.072

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

	x	y	z	Total
	2.780	-0.706	0.000	2.868
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.482	2.484	0.000
y	2.484	-31.596	0.000
z	0.000	0.000	-30.879

Traceless
	x	y	z
x	-3.245	2.484	0.000
y	2.484	1.084	0.000
z	0.000	0.000	2.160

Polar
3z²-r²	4.321
x²-y²	-2.886
xy	2.484
xz	0.000
yz	0.000

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

	x	y	z
x	8.230	0.417	0.000
y	0.417	8.649	0.000
z	0.000	0.000	6.298

<r²> (average value of r²) Å²

<r²>	137.407
(<r²>)^1/2	11.722

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-232.569997
Energy at 298.15K	-232.578153
HF Energy	-232.569997
Nuclear repulsion energy	176.151466

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3025	10.37
2	A	3116	2999	22.81
3	A	3109	2993	20.92
4	A	3087	2972	9.86
5	A	3047	2933	22.98
6	A	3034	2921	8.07
7	A	3034	2920	7.84
8	A	3012	2900	16.87
9	A	1786	1719	156.47
10	A	1502	1445	8.19
11	A	1494	1438	7.67
12	A	1478	1423	9.39
13	A	1469	1414	23.05
14	A	1454	1400	3.40
15	A	1421	1368	5.62
16	A	1390	1338	42.08
17	A	1373	1322	13.74
18	A	1289	1240	0.02
19	A	1189	1145	71.97
20	A	1135	1093	0.21
21	A	1108	1066	1.58
22	A	1002	964	2.28
23	A	955	920	3.08
24	A	940	905	14.90
25	A	761	732	3.66
26	A	758	729	2.76
27	A	590	568	8.40
28	A	477	459	0.08
29	A	402	387	3.79
30	A	248	239	5.24
31	A	201	194	0.17
32	A	100	96	0.13
33	A	15	14	0.06

Unscaled Zero Point Vibrational Energy (zpe) 24557.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 23639.2 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 B3LYP/Def2TZVPP

A	B	C
0.32018	0.11952	0.09139

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	-0.502	0.000
C2	-0.529	0.165	-0.000
C3	0.685	-0.749	-0.000
C4	2.022	-0.018	0.000
O5	-0.421	1.372	-0.000
H6	-2.672	0.249	-0.000
H7	-1.992	-1.144	-0.877
H8	-1.992	-1.143	0.878
H9	2.850	-0.728	0.000
H10	2.117	0.621	-0.876
H11	2.117	0.621	0.877
H12	0.597	-1.411	0.868
H13	0.597	-1.411	-0.868

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5125	2.5830	3.9387	2.3789	1.0872	1.0920	1.0920	4.7422	4.2497	4.2496	2.7831	2.7834
C2	1.5125		1.5194	2.5580	1.2117	2.1448	2.1500	2.1500	3.4953	2.8246	2.8248	2.1224	2.1224
C3	2.5830	1.5194		1.5242	2.3918	3.5022	2.8444	2.8446	2.1658	2.1672	2.1672	1.0952	1.0952
C4	3.9387	2.5580	1.5242		2.8113	4.7021	4.2606	4.2604	1.0904	1.0889	1.0889	2.1737	2.1737
O5	2.3789	1.2117	2.3918	2.8113		2.5154	3.0929	3.0924	3.8873	2.7885	2.7886	3.0876	3.0877
H6	1.0872	2.1448	3.5022	4.7021	2.5154		1.7810	1.7810	5.6083	4.8831	4.8832	3.7678	3.7679
H7	1.0920	2.1500	2.8444	4.2606	3.0929	1.7810		1.7552	4.9389	4.4723	4.8038	3.1336	2.6029
H8	1.0920	2.1500	2.8446	4.2604	3.0924	1.7810	1.7552		4.9389	4.8038	4.4717	2.6027	3.1344
H9	4.7422	3.4953	2.1658	1.0904	3.8873	5.6083	4.9389	4.9389		1.7676	1.7676	2.5098	2.5097
H10	4.2497	2.8246	2.1672	1.0889	2.7885	4.8831	4.4723	4.8038	1.7676		1.7532	3.0795	2.5376
H11	4.2496	2.8248	2.1672	1.0889	2.7886	4.8832	4.8038	4.4717	1.7676	1.7532		2.5375	3.0795
H12	2.7831	2.1224	1.0952	2.1737	3.0876	3.7678	3.1336	2.6027	2.5098	3.0795	2.5375		1.7363
H13	2.7834	2.1224	1.0952	2.1737	3.0877	3.7679	2.6029	3.1344	2.5097	2.5376	3.0795	1.7363

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	116.846	C1	C2	O5	121.281
C2	C1	H6	110.102	C2	C1	H7	110.233
C2	C1	H8	110.229	C2	C3	C4	114.374
C2	C3	H12	107.426	C2	C3	H13	107.426
C3	C2	O5	121.873	C3	C4	H9	110.764
C3	C4	H10	110.966	C3	C4	H11	110.966
C4	C3	H12	111.107	C4	C3	H13	111.107
H6	C1	H7	109.629	H6	C1	H8	109.625
H7	C1	H8	106.968	H9	C4	H10	108.401
H9	C4	H11	108.400	H10	C4	H11	107.218
H12	C3	H13	104.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.247
2	C	0.192
3	C	-0.101
4	C	-0.239
5	O	-0.290
6	H	0.107
7	H	0.089
8	H	0.089
9	H	0.082
10	H	0.087
11	H	0.087
12	H	0.072
13	H	0.072

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

	x	y	z	Total
	-0.181	-2.861	0.000	2.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.419	1.173	-0.000
y	1.173	-35.654	0.001
z	-0.000	0.001	-30.879

Traceless
	x	y	z
x	2.848	1.173	-0.000
y	1.173	-5.005	0.001
z	-0.000	0.001	2.157

Polar
3z²-r²	4.314
x²-y²	5.236
xy	1.173
xz	-0.000
yz	0.001

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

	x	y	z
x	8.852	0.217	-0.000
y	0.217	8.027	-0.000
z	-0.000	-0.000	6.298

<r²> (average value of r²) Å²

<r²>	137.390
(<r²>)^1/2	11.721

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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