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	hartrees
Energy at 0K	-270.098868
Energy at 298.15K	-270.109810
Nuclear repulsion energy	245.584617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	2981	18.52
2	A	3240	2944	55.60
3	A	3236	2940	50.57
4	A	3234	2938	53.55
5	A	3224	2929	26.53
6	A	3221	2927	13.45
7	A	3203	2910	1.07
8	A	3178	2887	7.19
9	A	3165	2875	14.44
10	A	3160	2871	32.89
11	A	1985	1803	251.49
12	A	1629	1480	17.92
13	A	1623	1475	6.29
14	A	1613	1465	2.26
15	A	1607	1460	1.08
16	A	1597	1451	8.82
17	A	1584	1439	11.33
18	A	1545	1404	4.73
19	A	1526	1386	3.71
20	A	1520	1381	35.88
21	A	1469	1334	1.96
22	A	1457	1323	2.15
23	A	1367	1242	45.71
24	A	1284	1167	4.54
25	A	1224	1112	1.10
26	A	1189	1080	15.15
27	A	1097	997	2.34
28	A	1040	945	0.70
29	A	1026	933	16.19
30	A	1005	913	0.50
31	A	957	869	3.44
32	A	770	700	4.10
33	A	652	592	1.06
34	A	565	513	13.30
35	A	533	484	5.90
36	A	356	323	1.57
37	A	291	264	1.47
38	A	276	251	0.44
39	A	255	232	0.44
40	A	227	206	0.69
41	A	138	126	0.02
42	A	56	51	4.41

Atom	x (Å)	y (Å)	z (Å)
O1	1.558	-0.841	-0.788
C2	0.822	-0.139	-0.173
H3	1.313	1.855	0.418
H4	2.396	0.614	1.047
H5	0.788	0.854	1.755
C6	1.363	0.854	0.836
H7	-0.806	-0.793	-1.299
C8	-0.687	-0.231	-0.379
H9	-0.899	1.711	-1.343
H10	-0.853	-2.014	0.856
H11	-1.301	1.727	0.369
H12	-1.241	-0.527	1.715
H13	-2.379	-1.196	0.562
H14	-2.405	1.009	-0.786
C15	-1.323	-1.040	0.761
C16	-1.356	1.138	-0.542

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.1886	2.9641	2.4872	3.1519	2.3554	2.4193	2.3620	3.5856	3.1461	4.0132	3.7682	4.1770	4.3739	3.2772	3.5305
C2	1.1886		2.1377	2.1295	2.1692	1.5159	2.0844	1.5254	2.7846	2.7167	2.8778	2.8230	3.4494	3.4798	2.5067	2.5509
H3	2.9641	2.1377		1.7637	1.7511	1.0864	3.8015	2.9980	2.8308	4.4559	2.6170	3.7254	4.7912	3.9987	3.9304	2.9250
H4	2.4872	2.1295	1.7637		1.7742	1.0812	4.2117	3.5006	4.2158	4.1837	3.9201	3.8701	5.1295	5.1548	4.0807	4.1079
H5	3.1519	2.1692	1.7511	1.7742		1.0846	3.8184	2.8119	3.6303	3.4240	2.6543	2.4542	3.9560	4.0838	3.0051	3.1543
C6	2.3554	1.5159	1.0864	1.0812	1.0846		3.4608	2.6187	3.2560	3.6247	2.8422	3.0760	4.2753	4.1059	3.2878	3.0613
H7	2.4193	2.0844	3.8015	4.2117	3.8184	3.4608		1.0844	2.5061	2.4781	3.0620	3.0571	2.4696	2.4633	2.1383	2.1453
C8	2.3620	1.5254	2.9980	3.5006	2.8119	2.6187	1.0844		2.1789	2.1756	2.1842	2.1865	2.1629	2.1581	1.5359	1.5321
H9	3.5856	2.7846	2.8308	4.2158	3.6303	3.2560	2.5061	2.1789		4.3265	1.7589	3.8056	3.7777	1.7530	3.4898	1.0864
H10	3.1461	2.7167	4.4559	4.1837	3.4240	3.6247	2.4781	2.1756	4.3265		3.7988	1.7598	1.7558	3.7745	1.0851	3.4843
H11	4.0132	2.8778	2.6170	3.9201	2.6543	2.8422	3.0620	2.1842	1.7589	3.7988		2.6262	3.1209	1.7519	2.7948	1.0861
H12	3.7682	2.8230	3.7254	3.8701	2.4542	3.0760	3.0571	2.1865	3.8056	1.7598	2.6262		1.7526	3.1582	1.0865	2.8070
H13	4.1770	3.4494	4.7912	5.1295	3.9560	4.2753	2.4696	2.1629	3.7777	1.7558	3.1209	1.7526		2.5846	1.0855	2.7766
H14	4.3739	3.4798	3.9987	5.1548	4.0838	4.1059	2.4633	2.1581	1.7530	3.7745	1.7519	3.1582	2.5846		2.7867	1.0854
C15	3.2772	2.5067	3.9304	4.0807	3.0051	3.2878	2.1383	1.5359	3.4898	1.0851	2.7948	1.0865	1.0855	2.7867		2.5380
C16	3.5305	2.5509	2.9250	4.1079	3.1543	3.0613	2.1453	1.5321	1.0864	3.4843	1.0861	2.8070	2.7766	1.0854	2.5380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.649	O1	C2	C8	120.482
C2	C6	H3	109.353	C2	C6	H4	109.010
C2	C6	H5	111.988	C2	C8	H7	104.747
C2	C8	C15	109.937	C2	C8	C16	113.090
H3	C6	H4	108.911	H3	C6	H5	107.522
H4	C6	H5	110.002	C6	C2	C8	118.867
H7	C8	C15	108.146	H7	C8	C16	108.944
C8	C15	H10	111.038	C8	C15	H12	111.832
C8	C15	H13	110.007	C8	C16	H9	111.499
C8	C16	H11	111.944	C8	C16	H14	109.893
H9	C16	H11	108.122	H9	C16	H14	107.641
H10	C15	H12	108.261	H10	C15	H13	107.970
H11	C16	H14	107.565	H12	C15	H13	107.589
C15	C8	C16	111.635

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

using model chemistry: HF/6-311G**

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	-0.403
2	C	0.315
3	H	0.116
4	H	0.129
5	H	0.108
6	C	-0.266
7	H	0.129
8	C	-0.260
9	H	0.103
10	H	0.110
11	H	0.091
12	H	0.088
13	H	0.102
14	H	0.102
15	C	-0.225
16	C	-0.238

	x	y	z	Total
	-2.093	1.749	1.530	3.127
CHELPG
AIM
ESP

	x	y	z
x	8.751	-0.132	-0.085
y	-0.132	8.061	0.298
z	-0.085	0.298	7.637

<r²>	179.507
(<r²>)^1/2	13.398

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

using model chemistry: HF/6-311G**

States and conformations

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