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	hartrees
Energy at 0K	-271.747240
Energy at 298.15K	-271.757794
Nuclear repulsion energy	244.852643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3057	8.91
2	A	3149	3018	19.19
3	A	3140	3009	30.45
4	A	3139	3009	48.75
5	A	3138	3007	4.39
6	A	3132	3002	5.40
7	A	3092	2963	3.10
8	A	3063	2935	4.87
9	A	3055	2928	15.66
10	A	3053	2925	24.33
11	A	1803	1728	198.80
12	A	1494	1432	21.89
13	A	1487	1425	7.05
14	A	1474	1412	3.18
15	A	1468	1407	0.98
16	A	1453	1392	9.10
17	A	1439	1379	12.81
18	A	1402	1344	5.80
19	A	1381	1323	6.80
20	A	1371	1314	55.80
21	A	1338	1282	0.78
22	A	1321	1266	1.61
23	A	1265	1212	32.20
24	A	1181	1132	2.17
25	A	1138	1091	0.59
26	A	1086	1041	18.15
27	A	1009	967	0.96
28	A	964	923	1.58
29	A	944	904	13.49
30	A	923	885	2.01
31	A	911	873	3.41
32	A	737	706	5.23
33	A	598	573	0.40
34	A	529	506	8.33
35	A	492	471	4.60
36	A	334	320	1.50
37	A	273	262	1.86
38	A	255	244	0.35
39	A	235	225	0.22
40	A	205	197	0.43
41	A	140	134	0.04
42	A	49	47	4.05

Atom	x (Å)	y (Å)	z (Å)
O1	-1.587	-0.874	-0.744
C2	-0.821	-0.130	-0.164
H3	-2.379	0.713	1.037
H4	-1.252	1.906	0.336
H5	-0.732	0.941	1.720
C6	-1.331	0.913	0.801
H7	0.790	-0.827	-1.305
C8	0.682	-0.243	-0.382
H9	0.818	-2.024	0.874
H10	0.918	1.692	-1.371
H11	1.215	-0.512	1.724
H12	1.320	1.713	0.361
H13	2.429	0.966	-0.798
H14	2.369	-1.212	0.577
C15	1.368	1.111	-0.556
C16	1.301	-1.046	0.768

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2144	2.5131	3.0007	3.1770	2.3756	2.4428	2.3827	3.1183	3.6402	3.7508	4.0446	4.4171	4.1839	3.5651	3.2641
C2	1.2144		2.1404	2.1406	2.1693	1.5099	2.0933	1.5230	2.7115	2.7929	2.8028	2.8733	3.4875	3.4490	2.5474	2.4921
H3	2.5131	2.1404		1.7841	1.7977	1.0929	4.2307	3.5067	4.2122	4.1982	3.8586	3.8906	5.1520	5.1439	4.0913	4.0877
H4	3.0007	2.1406	1.7841		1.7648	1.0989	3.7857	2.9787	4.4745	2.7693	3.7226	2.5792	3.9646	4.7845	2.8800	3.9264
H5	3.1770	2.1693	1.7977	1.7648		1.0972	3.8198	2.7960	3.4516	3.5828	2.4294	2.5786	4.0405	3.9443	3.1013	2.9978
C6	2.3756	1.5099	1.0929	1.0989	1.0972		3.4583	2.6051	3.6403	3.2218	3.0600	2.8032	4.0855	4.2725	3.0275	3.2810
H7	2.4428	2.0933	4.2307	3.7857	3.8198	3.4583		1.0977	2.4864	2.5228	3.0748	3.0832	2.4810	2.4866	2.1569	2.1463
C8	2.3827	1.5230	3.5067	2.9787	2.7960	2.6051	1.0977		2.1840	2.1854	2.1889	2.1869	2.1641	2.1691	1.5279	1.5332
H9	3.1183	2.7115	4.2122	4.4745	3.4516	3.6403	2.4864	2.1840		4.3426	1.7795	3.8052	3.7851	1.7752	3.4898	1.0963
H10	3.6402	2.7929	4.1982	2.7693	3.5828	3.2218	2.5228	2.1854	4.3426		3.8110	1.7782	1.7715	3.7860	1.0973	3.4951
H11	3.7508	2.8028	3.8586	3.7226	2.4294	3.0600	3.0748	2.1889	1.7795	3.8110		2.6111	3.1648	1.7712	2.8030	1.0982
H12	4.0446	2.8733	3.8906	2.5792	2.5786	2.8032	3.0832	2.1869	3.8052	1.7782	2.6111		1.7694	3.1149	1.0978	2.7883
H13	4.4171	3.4875	5.1520	3.9646	4.0405	4.0855	2.4810	2.1641	3.7851	1.7715	3.1648	1.7694		2.5762	1.0971	2.7871
H14	4.1839	3.4490	5.1439	4.7845	3.9443	4.2725	2.4866	2.1691	1.7752	3.7860	1.7712	3.1149	2.5762		2.7719	1.0973
C15	3.5651	2.5474	4.0913	2.8800	3.1013	3.0275	2.1569	1.5279	3.4898	1.0973	2.8030	1.0978	1.0971	2.7719		2.5318
C16	3.2641	2.4921	4.0877	3.9264	2.9978	3.2810	2.1463	1.5332	1.0963	3.4951	1.0982	2.7883	2.7871	1.0973	2.5318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.000	O1	C2	C8	120.601
C2	C6	H3	109.599	C2	C6	H4	109.261
C2	C6	H5	111.642	C2	C8	H7	104.863
C2	C8	C15	113.223	C2	C8	C16	109.263
H3	C6	H4	108.980	H3	C6	H5	110.334
H4	C6	H5	106.952	C6	C2	C8	118.394
H7	C8	C15	109.374	H7	C8	C16	108.195
C8	C15	H10	111.651	C8	C15	H12	111.741
C8	C15	H13	109.969	C8	C16	H9	111.228
C8	C16	H11	111.512	C8	C16	H14	109.989
H9	C16	H11	108.365	H9	C16	H14	108.048
H10	C15	H12	108.202	H10	C15	H13	107.657
H11	C16	H14	107.561	H12	C15	H13	107.441
C15	C8	C16	111.601

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.632
2	C	0.296
3	H	-0.220
4	H	0.057
5	H	-0.084
6	C	0.354
7	H	-0.338
8	C	-0.355
9	H	-0.137
10	H	-0.124
11	H	-0.120
12	H	-0.036
13	H	-0.171
14	H	-0.135
15	C	0.833
16	C	0.811

	x	y	z	Total
	2.103	1.773	1.397	3.085
CHELPG
AIM
ESP

	x	y	z
x	10.549	0.092	0.079
y	0.092	9.706	0.367
z	0.079	0.367	8.969

<r²>	179.501
(<r²>)^1/2	13.398

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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