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	hartrees
Energy at 0K	-50.162781
Energy at 298.15K	-50.173363
Nuclear repulsion energy	136.100441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3062	16.58
2	A	3163	3027	33.30
3	A	3158	3022	23.10
4	A	3155	3020	72.99
5	A	3153	3018	25.65
6	A	3149	3015	9.55
7	A	3117	2983	3.98
8	A	3080	2948	5.51
9	A	3069	2938	22.65
10	A	3068	2937	24.25
11	A	1819	1741	204.44
12	A	1514	1449	6.55
13	A	1505	1441	29.71
14	A	1496	1432	4.11
15	A	1483	1419	1.25
16	A	1470	1407	11.21
17	A	1454	1392	13.50
18	A	1417	1357	5.45
19	A	1399	1339	4.75
20	A	1386	1327	59.45
21	A	1334	1277	0.28
22	A	1316	1260	2.34
23	A	1258	1204	37.73
24	A	1171	1121	2.20
25	A	1137	1088	0.24
26	A	1078	1032	24.53
27	A	1006	963	1.31
28	A	962	921	1.67
29	A	946	905	12.76
30	A	925	885	3.27
31	A	909	870	5.01
32	A	731	700	5.14
33	A	586	561	0.31
34	A	516	494	7.19
35	A	476	456	4.10
36	A	320	306	3.17
37	A	317	303	0.10
38	A	269	258	0.62
39	A	250	240	0.04
40	A	207	198	0.53
41	A	163	156	0.18
42	A	60	57	3.43

Atom	x (Å)	y (Å)	z (Å)
O1	1.620	-0.890	-0.724
C2	0.828	-0.137	-0.166
H3	1.225	1.936	0.313
H4	2.365	0.770	1.055
H5	0.699	0.984	1.714
C6	1.313	0.949	0.799
H7	-0.795	-0.862	-1.312
C8	-0.684	-0.262	-0.397
H9	-0.933	1.678	-1.409
H10	-0.822	-2.024	0.916
H11	-1.304	1.717	0.337
H12	-1.222	-0.484	1.729
H13	-2.380	-1.217	0.596
H14	-2.444	0.961	-0.798
C15	-1.308	-1.045	0.783
C16	-1.374	1.105	-0.577

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2274	3.0356	2.5452	3.2098	2.4079	2.4856	2.4108	3.6856	3.1529	4.0583	3.7756	4.2250	4.4668	3.2965	3.6008
C2	1.2274		2.1635	2.1624	2.1919	1.5313	2.1155	1.5352	2.8180	2.7307	2.8693	2.8126	3.4699	3.5092	2.5074	2.5614
H3	3.0356	2.1635		1.7914	1.7729	1.1029	3.8145	2.9966	2.7730	4.4985	2.5389	3.7213	4.7977	3.9562	3.9398	2.8708
H4	2.5452	2.1624	1.7914		1.8041	1.0981	4.2728	3.5319	4.2162	4.2414	3.8570	3.8593	5.1653	5.1581	4.1063	4.0942
H5	3.2098	2.1919	1.7729	1.8041		1.1017	3.8468	2.8144	3.5910	3.4646	2.5388	2.4182	3.9469	4.0239	3.0023	3.0924
C6	2.4079	1.5313	1.1029	1.0981	1.1017		3.4903	2.6240	3.2326	3.6626	2.7658	3.0567	4.2863	4.0826	3.2933	3.0231
H7	2.4856	2.1155	3.8145	4.2728	3.8468	3.4903		1.1004	2.5461	2.5128	3.1031	3.0938	2.5058	2.5120	2.1644	2.1781
C8	2.4108	1.5352	2.9966	3.5319	2.8144	2.6240	1.1004		2.2025	2.2014	2.1993	2.2033	2.1845	2.1806	1.5467	1.5415
H9	3.6856	2.8180	2.7730	4.2162	3.5910	3.2326	2.5461	2.2025		4.3729	1.7846	3.8213	3.8069	1.7808	3.5154	1.1021
H10	3.1529	2.7307	4.4985	4.2414	3.4646	3.6626	2.5128	2.2014	4.3729		3.8159	1.7863	1.7835	3.8051	1.1009	3.5104
H11	4.0583	2.8693	2.5389	3.8570	2.5388	2.7658	3.1031	2.1993	1.7846	3.8159		2.6056	3.1355	1.7774	2.7976	1.1023
H12	3.7756	2.8126	3.7213	3.8593	2.4182	3.0567	3.0938	2.2033	3.8213	1.7863	2.6056		1.7782	3.1572	1.1030	2.8046
H13	4.2250	3.4699	4.7977	5.1653	3.9469	4.2863	2.5058	2.1845	3.8069	1.7835	3.1355	1.7782		2.5863	1.1020	2.7887
H14	4.4668	3.5092	3.9562	5.1581	4.0239	4.0826	2.5120	2.1806	1.7808	3.8051	1.7774	3.1572	2.5863		2.7954	1.1021
C15	3.2965	2.5074	3.9398	4.1063	3.0023	3.2933	2.1644	1.5467	3.5154	1.1009	2.7976	1.1030	1.1020	2.7954		2.5446
C16	3.6008	2.5614	2.8708	4.0942	3.0924	3.0231	2.1781	1.5415	1.1021	3.5104	1.1023	2.8046	2.7887	1.1021	2.5446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.182	O1	C2	C8	121.136
C2	C6	H3	109.352	C2	C6	H4	109.548
C2	C6	H5	111.665	C2	C8	H7	105.583
C2	C8	C15	108.898	C2	C8	C16	112.716
H3	C6	H4	108.955	H3	C6	H5	107.065
H4	C6	H5	110.189	C6	C2	C8	117.677
H7	C8	C15	108.524	H7	C8	C16	109.939
C8	C15	H10	111.386	C8	C15	H12	111.408
C8	C15	H13	109.991	C8	C16	H9	111.767
C8	C16	H11	111.498	C8	C16	H14	110.038
H9	C16	H11	108.107	H9	C16	H14	107.789
H10	C15	H12	108.296	H10	C15	H13	108.117
H11	C16	H14	107.469	H12	C15	H13	107.501
C15	C8	C16	110.967

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

using model chemistry: B1B95/CEP-31G*

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	-0.063
2	C	-0.278
3	H	0.152
4	H	0.199
5	H	0.145
6	C	-0.404
7	H	0.156
8	C	0.170
9	H	0.173
10	H	0.191
11	H	0.147
12	H	0.131
13	H	0.169
14	H	0.168
15	C	-0.537
16	C	-0.520

	x	y	z	Total
	-2.147	1.718	1.284	3.034
CHELPG
AIM
ESP

	x	y	z
x	8.704	-0.208	-0.145
y	-0.208	8.098	0.329
z	-0.145	0.329	7.421

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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