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	hartrees
Energy at 0K	-271.807134
Energy at 298.15K	-271.818379
Nuclear repulsion energy	243.431231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3035	21.01
2	A	3124	3012	4.77
3	A	3114	3003	38.64
4	A	3112	3001	26.57
5	A	3110	2999	42.12
6	A	3105	2994	1.49
7	A	3067	2957	2.85
8	A	3055	2946	4.21
9	A	3040	2931	18.32
10	A	3037	2928	30.37
11	A	1777	1713	205.39
12	A	1518	1464	21.84
13	A	1510	1456	10.83
14	A	1500	1447	6.89
15	A	1495	1441	0.55
16	A	1481	1428	6.16
17	A	1479	1426	3.89
18	A	1426	1375	2.54
19	A	1404	1354	4.82
20	A	1387	1338	37.06
21	A	1351	1303	0.80
22	A	1335	1287	2.19
23	A	1253	1208	52.10
24	A	1186	1143	1.11
25	A	1120	1080	0.09
26	A	1081	1042	23.78
27	A	1004	968	2.44
28	A	968	933	0.74
29	A	962	928	24.91
30	A	938	904	0.78
31	A	896	864	3.83
32	A	712	687	3.28
33	A	620	597	0.07
34	A	528	509	3.96
35	A	497	479	8.13
36	A	333	321	1.81
37	A	274	264	1.65
38	A	246	237	0.47
39	A	233	225	0.16
40	A	201	194	0.37
41	A	76	74	2.51

Atom	x (Å)	y (Å)	z (Å)
O1	1.600	-0.288	-1.116
C2	0.818	-0.048	-0.210
H3	1.982	1.191	1.093
H4	1.978	-0.514	1.530
H5	0.560	0.496	1.911
C6	1.344	0.305	1.175
H7	-0.807	-0.343	-1.506
C8	-0.693	-0.101	-0.444
H9	-0.903	2.056	-0.778
H10	-0.889	-2.196	0.173
H11	-1.281	1.552	0.881
H12	-1.249	-1.036	1.466
H13	-2.409	-1.290	0.158
H14	-2.420	1.215	-0.427
C15	-1.341	-1.223	0.390
C16	-1.356	1.263	-0.173

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2204	2.6854	2.6815	3.2947	2.3800	2.4392	2.3965	3.4459	3.3908	3.9584	3.9167	4.3248	4.3473	3.4343	3.4684
C2	1.2204		2.1425	2.1427	2.2050	1.5238	2.0988	1.5290	2.7765	2.7701	2.8552	2.8383	3.4774	3.4823	2.5302	2.5382
H3	2.6854	2.1425		1.7608	1.7812	1.0947	4.1095	3.3444	3.5452	4.5346	3.2890	3.9414	5.1298	4.6569	4.1671	3.5703
H4	2.6815	2.1427	1.7608		1.7818	1.0947	4.1229	3.3459	4.4976	3.5897	3.9122	3.2688	4.6615	5.1148	3.5797	4.1436
H5	3.2947	2.2050	1.7812	1.7818		1.0920	3.7750	2.7334	3.4356	3.5169	2.3589	2.4118	3.8837	3.8556	2.9804	2.9330
C6	2.3800	1.5238	1.0947	1.0947	1.0920		3.4983	2.6336	3.4539	3.4998	2.9208	2.9337	4.2037	4.1913	3.1880	3.1663
H7	2.4392	2.0988	4.1095	4.1229	3.7750	3.4983		1.0956	2.5095	2.5019	3.0846	3.0838	2.4970	2.4897	2.1580	2.1583
C8	2.3965	1.5290	3.3444	3.3459	2.7334	2.6336	1.0956		2.1930	2.1927	2.1984	2.1979	2.1733	2.1723	1.5412	1.5407
H9	3.4459	2.7765	3.5452	4.4976	3.4356	3.4539	2.5095	2.1930		4.3572	1.7742	3.8358	3.7871	1.7695	3.5084	1.0951
H10	3.3908	2.7701	4.5346	3.5897	3.5169	3.4998	2.5019	2.1927	4.3572		3.8342	1.7744	1.7701	3.7875	1.0949	3.5075
H11	3.9584	2.8552	3.2890	3.9122	2.3589	2.9208	3.0846	2.1984	1.7742	3.8342		2.6530	3.1421	1.7669	2.8184	1.0956
H12	3.9167	2.8383	3.9414	3.2688	2.4118	2.9337	3.0838	2.1979	3.8358	1.7744	2.6530		1.7673	3.1661	1.0958	2.8254
H13	4.3248	3.4774	5.1298	4.6615	3.8837	4.2037	2.4970	2.1733	3.7871	1.7701	3.1421	1.7673		2.5731	1.0954	2.7817
H14	4.3473	3.4823	4.6569	5.1148	3.8556	4.1913	2.4897	2.1723	1.7695	3.7875	1.7669	3.1661	2.5731		2.7891	1.0953
C15	3.4343	2.5302	4.1671	3.5797	2.9804	3.1880	2.1580	1.5412	3.5084	1.0949	2.8184	1.0958	1.0954	2.7891		2.5491
C16	3.4684	2.5382	3.5703	4.1436	2.9330	3.1663	2.1583	1.5407	1.0951	3.5075	1.0956	2.8254	2.7817	1.0953	2.5491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	119.876	O1	C2	C8	120.888
C2	C6	H3	108.706	C2	C6	H4	108.720
C2	C6	H5	113.883	C2	C8	H7	104.993
C2	C8	C15	110.996	C2	C8	C16	111.556
H3	C6	H4	107.075	H3	C6	H5	109.086
H4	C6	H5	109.151	C6	C2	C8	119.236
H7	C8	C15	108.675	H7	C8	C16	108.733
C8	C15	H10	111.442	C8	C15	H12	111.807
C8	C15	H13	109.883	C8	C16	H9	111.497
C8	C16	H11	111.896	C8	C16	H14	109.840
H9	C16	H11	108.165	H9	C16	H14	107.772
H10	C15	H12	108.184	H10	C15	H13	107.837
H11	C16	H14	107.500	H12	C15	H13	107.524
C15	C8	C16	111.611

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	O	-0.420	-0.561
2	C	0.295	0.592
3	H	0.181	0.116
4	H	0.174	0.105
5	H	0.161	0.093
6	C	-0.466	-0.381
7	H	0.158	-0.021
8	C	0.136	0.257
9	H	0.163	0.097
10	H	0.155	0.072
11	H	0.145	0.087
12	H	0.150	0.074
13	H	0.151	0.097
14	H	0.152	0.109
15	C	-0.584	-0.343
16	C	-0.553	-0.392

	x	y	z	Total
	2.166	1.785	1.497	3.181
CHELPG
AIM
ESP	2.190	1.804	1.519	3.219

	x	y	z
x	10.165	-0.059	-0.135
y	-0.059	8.575	0.210
z	-0.135	0.210	9.209

<r²>	182.017
(<r²>)^1/2	13.491

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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