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	hartrees
Energy at 0K	-271.712720
Energy at 298.15K	-271.723149
HF Energy	-271.712720
Nuclear repulsion energy	243.923559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3057	13.62
2	A	3062	3018	28.82
3	A	3056	3012	62.30
4	A	3053	3009	15.38
5	A	3052	3008	29.78
6	A	3047	3003	2.91
7	A	3007	2964	4.58
8	A	2989	2946	7.37
9	A	2982	2939	17.32
10	A	2979	2936	29.14
11	A	1722	1698	181.93
12	A	1488	1466	18.49
13	A	1480	1459	6.50
14	A	1469	1447	3.59
15	A	1465	1444	0.67
16	A	1450	1430	8.81
17	A	1438	1417	13.17
18	A	1392	1372	3.32
19	A	1369	1349	3.62
20	A	1354	1335	39.08
21	A	1323	1304	2.98
22	A	1302	1284	1.12
23	A	1220	1203	50.29
24	A	1162	1145	1.62
25	A	1099	1083	1.62
26	A	1073	1058	20.65
27	A	986	972	1.73
28	A	950	936	0.53
29	A	919	905	0.78
30	A	913	900	29.64
31	A	875	862	3.93
32	A	700	690	4.84
33	A	589	581	0.31
34	A	515	507	5.39
35	A	488	481	3.43
36	A	331	326	1.16
37	A	274	270	1.73
38	A	248	244	0.20
39	A	237	234	0.18
40	A	205	202	0.32
41	A	133	131	0.11
42	A	42	41	3.41

Atom	x (Å)	y (Å)	z (Å)
O1	1.607	-0.865	-0.752
C2	0.829	-0.132	-0.167
H3	1.276	1.906	0.343
H4	2.356	0.706	1.093
H5	0.691	0.964	1.713
C6	1.321	0.917	0.817
H7	-0.794	-0.841	-1.304
C8	-0.683	-0.250	-0.387
H9	-0.922	1.683	-1.385
H10	-0.816	-2.019	0.899
H11	-1.329	1.711	0.343
H12	-1.225	-0.498	1.723
H13	-2.370	-1.222	0.584
H14	-2.434	0.957	-0.814
C15	-1.306	-1.047	0.777
C16	-1.376	1.107	-0.571

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2187	2.9971	2.5365	3.2024	2.3914	2.4635	2.3991	3.6458	3.1507	4.0566	3.7792	4.2106	4.4335	3.2947	3.5807
C2	1.2187		2.1473	2.1503	2.1797	1.5202	2.1044	1.5323	2.8011	2.7201	2.8834	2.8150	3.4616	3.5004	2.5066	2.5613
H3	2.9971	2.1473		1.7802	1.7624	1.0979	3.8131	3.0030	2.8048	4.4814	2.6123	3.7333	4.8093	4.0002	3.9457	2.9162
H4	2.5365	2.1503	1.7802		1.7952	1.0919	4.2502	3.5135	4.2245	4.1863	3.8933	3.8307	5.1299	5.1624	4.0722	4.1062
H5	3.2024	2.1797	1.7624	1.7952		1.0955	3.8161	2.7876	3.5663	3.4389	2.5532	2.4100	3.9270	4.0191	2.9838	3.0836
C6	2.3914	1.5202	1.0979	1.0919	1.0955		3.4732	2.6134	3.2361	3.6316	2.8073	3.0503	4.2722	4.0946	3.2796	3.0394
H7	2.4635	2.1044	3.8131	4.2502	3.8161	3.4732		1.0965	2.5293	2.4978	3.0845	3.0770	2.4885	2.4833	2.1531	2.1619
C8	2.3991	1.5323	3.0030	3.5135	2.7876	2.6134	1.0965		2.1894	2.1902	2.1906	2.1926	2.1750	2.1698	1.5417	1.5354
H9	3.6458	2.8011	2.8048	4.2245	3.5663	3.2361	2.5293	2.1894		4.3512	1.7753	3.8095	3.7962	1.7717	3.5039	1.0960
H10	3.1507	2.7201	4.4814	4.1863	3.4389	3.6316	2.4978	2.1902	4.3512		3.8060	1.7775	1.7750	3.7962	1.0951	3.4993
H11	4.0566	2.8834	2.6123	3.8933	2.5532	2.8073	3.0845	2.1906	1.7753	3.8060		2.6073	3.1215	1.7684	2.7923	1.0960
H12	3.7792	2.8150	3.7333	3.8307	2.4100	3.0503	3.0770	2.1926	3.8095	1.7775	2.6073		1.7702	3.1651	1.0966	2.8039
H13	4.2106	3.4616	4.8093	5.1299	3.9270	4.2722	2.4885	2.1750	3.7962	1.7750	3.1215	1.7702		2.5895	1.0961	2.7828
H14	4.4335	3.5004	4.0002	5.1624	4.0191	4.0946	2.4833	2.1698	1.7717	3.7962	1.7684	3.1651	2.5895		2.7970	1.0960
C15	3.2947	2.5066	3.9457	4.0722	2.9838	3.2796	2.1531	1.5417	3.5039	1.0951	2.7923	1.0966	1.0961	2.7970		2.5420
C16	3.5807	2.5613	2.9162	4.1062	3.0836	3.0394	2.1619	1.5354	1.0960	3.4993	1.0960	2.8039	2.7828	1.0960	2.5420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.253	O1	C2	C8	120.975
C2	C6	H3	109.145	C2	C6	H4	109.729
C2	C6	H5	111.858	C2	C8	H7	105.147
C2	C8	C15	109.255	C2	C8	C16	113.211
H3	C6	H4	108.771	H3	C6	H5	106.933
H4	C6	H5	110.313	C6	C2	C8	117.768
H7	C8	C15	108.213	H7	C8	C16	109.322
C8	C15	H10	111.202	C8	C15	H12	111.303
C8	C15	H13	109.938	C8	C16	H9	111.523
C8	C16	H11	111.613	C8	C16	H14	109.963
H9	C16	H11	108.171	H9	C16	H14	107.850
H10	C15	H12	108.391	H10	C15	H13	108.212
H11	C16	H14	107.560	H12	C15	H13	107.673
C15	C8	C16	111.401

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

using model chemistry: B97D3/TZVP

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	-0.243
2	C	0.111
3	H	0.135
4	H	0.142
5	H	0.126
6	C	-0.373
7	H	0.126
8	C	-0.008
9	H	0.126
10	H	0.132
11	H	0.111
12	H	0.104
13	H	0.122
14	H	0.121
15	C	-0.365
16	C	-0.368

	x	y	z	Total
	-2.046	1.672	1.343	2.964
CHELPG
AIM
ESP

	x	y	z
x	10.347	-0.087	-0.059
y	-0.087	9.399	0.401
z	-0.059	0.401	8.713

<r²>	180.792
(<r²>)^1/2	13.446

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

using model chemistry: B97D3/TZVP

States and conformations

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