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	hartrees
Energy at 0K	-271.640147
Energy at 298.15K	-271.650725
HF Energy	-271.282838
Nuclear repulsion energy	245.042601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3040	9.07
2	A	3130	3003	21.55
3	A	3125	2998	38.17
4	A	3123	2996	25.79
5	A	3120	2994	20.37
6	A	3116	2989	4.70
7	A	3078	2953	2.98
8	A	3060	2935	4.91
9	A	3050	2926	13.41
10	A	3048	2924	23.23
11	A	1762	1690	151.75
12	A	1525	1463	18.10
13	A	1519	1457	6.54
14	A	1508	1447	2.97
15	A	1504	1442	0.65
16	A	1490	1429	8.38
17	A	1477	1417	12.78
18	A	1429	1371	3.81
19	A	1407	1350	4.17
20	A	1395	1338	39.33
21	A	1359	1304	2.08
22	A	1339	1284	1.52
23	A	1268	1216	43.44
24	A	1196	1147	2.17
25	A	1136	1090	1.12
26	A	1101	1056	16.62
27	A	1019	978	1.27
28	A	976	936	0.74
29	A	947	909	19.11
30	A	939	901	1.69
31	A	905	868	4.07
32	A	726	696	4.66
33	A	602	578	0.37
34	A	526	505	7.26
35	A	494	474	4.87
36	A	334	320	1.26
37	A	274	263	1.60
38	A	255	244	0.27
39	A	237	227	0.18
40	A	211	202	0.43
41	A	136	131	0.05
42	A	50	48	3.45

Atom	x (Å)	y (Å)	z (Å)
O1	1.594	-0.869	-0.743
C2	0.822	-0.131	-0.165
H3	1.233	1.905	0.353
H4	2.365	0.724	1.034
H5	0.733	0.929	1.722
C6	1.322	0.916	0.805
H7	-0.787	-0.837	-1.297
C8	-0.681	-0.250	-0.385
H9	-0.923	1.673	-1.382
H10	-0.823	-2.009	0.889
H11	-1.311	1.706	0.340
H12	-1.212	-0.496	1.717
H13	-2.362	-1.201	0.587
H14	-2.422	0.957	-0.798
C15	-1.302	-1.038	0.774
C16	-1.368	1.103	-0.566

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2142	3.0043	2.5081	3.1701	2.3789	2.4448	2.3842	3.6340	3.1309	4.0301	3.7494	4.1865	4.4114	3.2731	3.5625
C2	1.2142		2.1408	2.1333	2.1661	1.5129	2.0902	1.5231	2.7895	2.7095	2.8600	2.7945	3.4422	3.4792	2.4926	2.5453
H3	3.0043	2.1408		1.7719	1.7538	1.0908	3.7848	2.9748	2.7774	4.4532	2.5517	3.6883	4.7572	3.9476	3.9066	2.8725
H4	2.5081	2.1333	1.7719		1.7834	1.0854	4.2201	3.4985	4.1894	4.2015	3.8677	3.8406	5.1240	5.1308	4.0763	4.0790
H5	3.1701	2.1661	1.7538	1.7834		1.0894	3.8135	2.7975	3.5954	3.4269	2.5861	2.4110	3.9250	4.0372	2.9840	3.1104
C6	2.3789	1.5129	1.0908	1.0854	1.0894		3.4559	2.6051	3.2244	3.6279	2.7876	3.0405	4.2549	4.0726	3.2712	3.0247
H7	2.4448	2.0902	3.7848	4.2201	3.8135	3.4559		1.0899	2.5156	2.4805	3.0699	3.0622	2.4821	2.4776	2.1435	2.1535
C8	2.3842	1.5231	2.9748	3.4985	2.7975	2.6051	1.0899		2.1790	2.1771	2.1792	2.1820	2.1631	2.1578	1.5335	1.5281
H9	3.6340	2.7895	2.7774	4.1894	3.5954	3.2244	2.5156	2.1790		4.3271	1.7652	3.7934	3.7695	1.7608	3.4843	1.0897
H10	3.1309	2.7095	4.4532	4.2015	3.4269	3.6279	2.4805	2.1771	4.3271		3.7872	1.7670	1.7643	3.7677	1.0888	3.4786
H11	4.0301	2.8600	2.5517	3.8677	2.5861	2.7876	3.0699	2.1792	1.7652	3.7872		2.5996	3.1021	1.7584	2.7783	1.0899
H12	3.7494	2.7945	3.6883	3.8406	2.4110	3.0405	3.0622	2.1820	3.7934	1.7670	2.5996		1.7599	3.1460	1.0904	2.7919
H13	4.1865	3.4422	4.7572	5.1240	3.9250	4.2549	2.4821	2.1631	3.7695	1.7643	3.1021	1.7599		2.5646	1.0894	2.7624
H14	4.4114	3.4792	3.9476	5.1308	4.0372	4.0726	2.4776	2.1578	1.7608	3.7677	1.7584	3.1460	2.5646		2.7754	1.0894
C15	3.2731	2.4926	3.9066	4.0763	2.9840	3.2712	2.1435	1.5335	3.4843	1.0888	2.7783	1.0904	1.0894	2.7754		2.5269
C16	3.5625	2.5453	2.8725	4.0790	3.1104	3.0247	2.1535	1.5281	1.0897	3.4786	1.0899	2.7919	2.7624	1.0894	2.5269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.066	O1	C2	C8	120.734
C2	C6	H3	109.550	C2	C6	H4	109.270
C2	C6	H5	111.653	C2	C8	H7	105.034
C2	C8	C15	109.268	C2	C8	C16	113.069
H3	C6	H4	109.019	H3	C6	H5	107.115
H4	C6	H5	110.180	C6	C2	C8	118.195
H7	C8	C15	108.395	H7	C8	C16	109.549
C8	C15	H10	111.118	C8	C15	H12	111.407
C8	C15	H13	109.960	C8	C16	H9	111.598
C8	C16	H11	111.596	C8	C16	H14	109.923
H9	C16	H11	108.168	H9	C16	H14	107.814
H10	C15	H12	108.367	H10	C15	H13	108.189
H11	C16	H14	107.580	H12	C15	H13	107.678
C15	C8	C16	111.253

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.317
2	C	0.256
3	H	0.109
4	H	0.129
5	H	0.104
6	C	-0.322
7	H	0.116
8	C	-0.066
9	H	0.111
10	H	0.116
11	H	0.093
12	H	0.092
13	H	0.105
14	H	0.109
15	C	-0.313
16	C	-0.322

	x	y	z
x	9.918	-0.046	-0.012
y	-0.046	9.096	0.319
z	-0.012	0.319	8.451

<r²>	179.518
(<r²>)^1/2	13.398

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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