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	hartrees
Energy at 0K	-271.711142
Energy at 298.15K	-271.721553
HF Energy	-271.711142
Nuclear repulsion energy	244.126657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3053	13.19
2	A	3053	3013	28.46
3	A	3046	3007	58.07
4	A	3044	3004	10.38
5	A	3042	3003	35.37
6	A	3037	2998	2.33
7	A	2995	2956	4.71
8	A	2982	2943	7.52
9	A	2974	2935	18.67
10	A	2971	2932	29.97
11	A	1723	1701	193.90
12	A	1485	1465	16.86
13	A	1477	1458	6.77
14	A	1465	1446	3.39
15	A	1462	1443	0.63
16	A	1447	1428	7.76
17	A	1435	1416	13.20
18	A	1388	1370	2.10
19	A	1365	1347	2.97
20	A	1349	1332	36.28
21	A	1316	1299	3.16
22	A	1296	1279	1.03
23	A	1217	1202	49.71
24	A	1158	1143	1.48
25	A	1095	1081	1.45
26	A	1068	1054	18.69
27	A	983	970	1.49
28	A	947	935	0.54
29	A	914	902	0.64
30	A	911	899	27.63
31	A	873	862	3.75
32	A	700	691	5.08
33	A	588	580	0.35
34	A	513	506	5.47
35	A	484	478	4.13
36	A	330	325	1.33
37	A	274	270	1.95
38	A	246	243	0.20
39	A	236	233	0.12
40	A	203	200	0.33
41	A	133	131	0.06
42	A	43	42	3.65

Atom	x (Å)	y (Å)	z (Å)
O1	1.605	-0.860	-0.755
C2	0.828	-0.132	-0.167
H3	1.274	1.902	0.348
H4	2.355	0.703	1.095
H5	0.691	0.958	1.714
C6	1.320	0.913	0.820
H7	-0.793	-0.842	-1.304
C8	-0.682	-0.251	-0.388
H9	-0.922	1.684	-1.383
H10	-0.818	-2.018	0.898
H11	-1.329	1.709	0.343
H12	-1.219	-0.498	1.723
H13	-2.369	-1.216	0.587
H14	-2.432	0.957	-0.814
C15	-1.304	-1.046	0.778
C16	-1.375	1.107	-0.570

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2163	2.9925	2.5354	3.1993	2.3884	2.4608	2.3956	3.6404	3.1536	4.0520	3.7746	4.2094	4.4280	3.2934	3.5759
C2	1.2163		2.1450	2.1498	2.1783	1.5194	2.1035	1.5310	2.7996	2.7208	2.8818	2.8104	3.4588	3.4978	2.5046	2.5597
H3	2.9925	2.1450		1.7785	1.7597	1.0968	3.8119	3.0005	2.8050	4.4774	2.6103	3.7238	4.8009	3.9976	3.9392	2.9146
H4	2.5354	2.1498	1.7785		1.7935	1.0906	4.2488	3.5118	4.2239	4.1847	3.8924	3.8224	5.1237	5.1600	4.0675	4.1050
H5	3.1993	2.1783	1.7597	1.7935		1.0944	3.8140	2.7861	3.5664	3.4350	2.5545	2.4017	3.9187	4.0178	2.9779	3.0836
C6	2.3884	1.5194	1.0968	1.0906	1.0944		3.4723	2.6122	3.2368	3.6292	2.8077	3.0425	4.2658	4.0933	3.2748	3.0394
H7	2.4608	2.1035	3.8119	4.2488	3.8140	3.4723		1.0958	2.5298	2.4964	3.0832	3.0757	2.4892	2.4821	2.1529	2.1617
C8	2.3956	1.5310	3.0005	3.5118	2.7861	2.6122	1.0958		2.1889	2.1896	2.1898	2.1917	2.1737	2.1687	1.5413	1.5353
H9	3.6404	2.7996	2.8050	4.2239	3.5664	3.2368	2.5298	2.1889		4.3495	1.7734	3.8074	3.7925	1.7701	3.5019	1.0950
H10	3.1536	2.7208	4.4774	4.1847	3.4350	3.6292	2.4964	2.1896	4.3495		3.8034	1.7755	1.7732	3.7932	1.0940	3.4975
H11	4.0520	2.8818	2.6103	3.8924	2.5545	2.8077	3.0832	2.1898	1.7734	3.8034		2.6060	3.1145	1.7666	2.7893	1.0950
H12	3.7746	2.8104	3.7238	3.8224	2.4017	3.0425	3.0757	2.1917	3.8074	1.7755	2.6060		1.7684	3.1661	1.0955	2.8035
H13	4.2094	3.4588	4.8009	5.1237	3.9187	4.2658	2.4892	2.1737	3.7925	1.7732	3.1145	1.7684		2.5864	1.0951	2.7789
H14	4.4280	3.4978	3.9976	5.1600	4.0178	4.0933	2.4821	2.1687	1.7701	3.7932	1.7666	3.1661	2.5864		2.7958	1.0950
C15	3.2934	2.5046	3.9392	4.0675	2.9779	3.2748	2.1529	1.5413	3.5019	1.0940	2.7893	1.0955	1.0951	2.7958		2.5406
C16	3.5759	2.5597	2.9146	4.1050	3.0836	3.0394	2.1617	1.5353	1.0950	3.4975	1.0950	2.8035	2.7789	1.0950	2.5406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.887	O1	C2	C8	120.762
C2	C6	H3	109.495	C2	C6	H4	109.693
C2	C6	H5	111.567	C2	C8	H7	105.094
C2	C8	C15	109.196	C2	C8	C16	113.420
H3	C6	H4	108.911	H3	C6	H5	106.961
H4	C6	H5	110.143	C6	C2	C8	118.317
H7	C8	C15	108.126	H7	C8	C16	109.247
C8	C15	H10	111.301	C8	C15	H12	111.310
C8	C15	H13	109.991	C8	C16	H9	111.673
C8	C16	H11	111.612	C8	C16	H14	110.020
H9	C16	H11	108.135	H9	C16	H14	107.762
H10	C15	H12	108.327	H10	C15	H13	108.158
H11	C16	H14	107.466	H12	C15	H13	107.624
C15	C8	C16	111.447

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.724
2	C	0.465
3	H	0.157
4	H	0.128
5	H	0.131
6	C	-0.245
7	H	0.094
8	C	-0.045
9	H	0.120
10	H	0.134
11	H	0.141
12	H	0.130
13	H	0.122
14	H	0.121
15	C	-0.375
16	C	-0.356

	x	y	z	Total
	-2.073	1.677	1.365	2.996
CHELPG
AIM
ESP

	x	y	z
x	11.004	-0.048	-0.051
y	-0.048	10.038	0.406
z	-0.051	0.406	9.283

<r²>	180.613
(<r²>)^1/2	13.439

All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)