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	hartrees
Energy at 0K	-271.680536
Energy at 298.15K	-271.691026
Nuclear repulsion energy	244.269558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3044	9.26
2	A	3143	3007	20.67
3	A	3134	2999	56.95
4	A	3133	2998	31.78
5	A	3131	2996	0.28
6	A	3128	2992	4.77
7	A	3082	2948	4.97
8	A	3063	2931	5.20
9	A	3056	2924	15.12
10	A	3054	2922	23.85
11	A	1825	1746	162.05
12	A	1536	1470	20.28
13	A	1530	1464	6.95
14	A	1518	1452	3.58
15	A	1514	1448	0.85
16	A	1497	1433	10.23
17	A	1487	1422	11.00
18	A	1439	1377	4.53
19	A	1417	1356	4.88
20	A	1404	1344	46.04
21	A	1360	1301	1.70
22	A	1340	1282	1.02
23	A	1269	1214	49.63
24	A	1196	1144	2.59
25	A	1141	1092	0.94
26	A	1101	1054	23.09
27	A	1022	978	2.08
28	A	976	934	1.40
29	A	949	908	19.18
30	A	940	899	1.53
31	A	910	870	4.42
32	A	728	697	5.29
33	A	599	573	0.26
34	A	526	503	8.16
35	A	490	469	3.82
36	A	332	317	1.41
37	A	271	260	1.44
38	A	252	241	0.37
39	A	238	228	0.16
40	A	209	200	0.34
41	A	135	129	0.26
42	A	47	45	3.00

Atom	x (Å)	y (Å)	z (Å)
O1	1.591	-0.876	-0.748
C2	0.825	-0.132	-0.167
H3	1.267	1.910	0.347
H4	2.383	0.710	1.040
H5	0.744	0.945	1.726
C6	1.336	0.915	0.804
H7	-0.794	-0.832	-1.301
C8	-0.684	-0.244	-0.382
H9	-0.933	1.685	-1.386
H10	-0.826	-2.020	0.886
H11	-1.315	1.721	0.347
H12	-1.222	-0.507	1.727
H13	-2.374	-1.210	0.584
H14	-2.436	0.966	-0.790
C15	-1.308	-1.043	0.774
C16	-1.374	1.111	-0.562

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2156	3.0106	2.5174	3.1865	2.3834	2.4495	2.3896	3.6518	3.1345	4.0484	3.7657	4.1966	4.4287	3.2787	3.5744
C2	1.2156		2.1516	2.1426	2.1793	1.5166	2.0976	1.5286	2.8072	2.7199	2.8775	2.8141	3.4583	3.4973	2.5025	2.5573
H3	3.0106	2.1516		1.7787	1.7623	1.0975	3.8059	2.9962	2.8098	4.4848	2.5886	3.7338	4.8006	3.9872	3.9406	2.9051
H4	2.5174	2.1426	1.7787		1.7918	1.0919	4.2370	3.5124	4.2224	4.2158	3.8955	3.8666	5.1499	5.1609	4.0942	4.1037
H5	3.1865	2.1793	1.7623	1.7918		1.0958	3.8327	2.8104	3.6119	3.4586	2.5973	2.4446	3.9589	4.0556	3.0113	3.1228
C6	2.3834	1.5166	1.0975	1.0919	1.0958		3.4676	2.6138	3.2467	3.6460	2.8087	3.0690	4.2813	4.0959	3.2897	3.0418
H7	2.4495	2.0976	3.8059	4.2370	3.8327	3.4676		1.0965	2.5222	2.4887	3.0833	3.0752	2.4880	2.4878	2.1476	2.1584
C8	2.3896	1.5286	2.9962	3.5124	2.8104	2.6138	1.0965		2.1885	2.1867	2.1891	2.1926	2.1732	2.1680	1.5372	1.5315
H9	3.6518	2.8072	2.8098	4.2224	3.6119	3.2467	2.5222	2.1885		4.3469	1.7744	3.8179	3.7861	1.7691	3.4989	1.0961
H10	3.1345	2.7199	4.4848	4.2158	3.4586	3.6460	2.4887	2.1867	4.3469		3.8113	1.7757	1.7728	3.7836	1.0951	3.4929
H11	4.0484	2.8775	2.5886	3.8955	2.5973	2.8087	3.0833	2.1891	1.7744	3.8113		2.6228	3.1259	1.7667	2.7969	1.0964
H12	3.7657	2.8141	3.7338	3.8666	2.4446	3.0690	3.0752	2.1926	3.8179	1.7757	2.6228		1.7685	3.1589	1.0967	2.8074
H13	4.1966	3.4583	4.8006	5.1499	3.9589	4.2813	2.4880	2.1732	3.7861	1.7728	3.1259	1.7685		2.5742	1.0960	2.7751
H14	4.4287	3.4973	3.9872	5.1609	4.0556	4.0959	2.4878	2.1680	1.7691	3.7836	1.7667	3.1589	2.5742		2.7845	1.0959
C15	3.2787	2.5025	3.9406	4.0942	3.0113	3.2897	2.1476	1.5372	3.4989	1.0951	2.7969	1.0967	1.0960	2.7845		2.5354
C16	3.5744	2.5573	2.9051	4.1037	3.1228	3.0418	2.1584	1.5315	1.0961	3.4929	1.0964	2.8074	2.7751	1.0959	2.5354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.061	O1	C2	C8	120.677
C2	C6	H3	109.751	C2	C6	H4	109.370
C2	C6	H5	112.062	C2	C8	H7	104.883
C2	C8	C15	109.425	C2	C8	C16	113.378
H3	C6	H4	108.671	H3	C6	H5	106.934
H4	C6	H5	109.975	C6	C2	C8	118.255
H7	C8	C15	108.087	H7	C8	C16	109.319
C8	C15	H10	111.232	C8	C15	H12	111.606
C8	C15	H13	110.106	C8	C16	H9	111.722
C8	C16	H11	111.759	C8	C16	H14	110.106
H9	C16	H11	108.060	H9	C16	H14	107.620
H10	C15	H12	108.218	H10	C15	H13	108.019
H11	C16	H14	107.384	H12	C15	H13	107.513
C15	C8	C16	111.425

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.444	-0.498
2	C	0.469	0.549
3	H	0.199	0.128
4	H	0.205	0.138
5	H	0.186	0.116
6	C	-0.610	-0.465
7	H	0.187	-0.013
8	C	-0.208	0.269
9	H	0.178	0.104
10	H	0.189	0.113
11	H	0.169	0.111
12	H	0.167	0.110
13	H	0.179	0.126
14	H	0.178	0.129
15	C	-0.520	-0.454
16	C	-0.523	-0.466

	x	y	z	Total
	-1.931	1.634	1.291	2.840
CHELPG
AIM
ESP	-1.966	1.655	1.324	2.890

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	179.868
(<r²>)^1/2	13.411

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

using model chemistry: B3PW91/6-31G*

States and conformations

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