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	hartrees
Energy at 0K	-271.589765
Energy at 298.15K	-271.580920
HF Energy	-271.803533
Nuclear repulsion energy	244.063846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3042	10.49
2	A	3113	3004	21.75
3	A	3107	2998	56.50
4	A	3104	2995	27.10
5	A	3103	2994	2.97
6	A	3098	2990	4.55
7	A	3055	2948	5.28
8	A	3041	2935	5.81
9	A	3034	2928	11.41
10	A	3031	2925	22.34
11	A	1807	1744	155.49
12	A	1511	1458	13.82
13	A	1504	1452	5.07
14	A	1493	1441	1.92
15	A	1489	1437	0.86
16	A	1474	1422	7.03
17	A	1462	1411	9.30
18	A	1418	1368	2.18
19	A	1395	1346	2.07
20	A	1380	1332	34.78
21	A	1347	1299	2.82
22	A	1327	1280	1.24
23	A	1250	1206	49.13
24	A	1186	1145	2.17
25	A	1126	1086	1.12
26	A	1092	1054	19.39
27	A	1010	974	1.74
28	A	967	933	0.80
29	A	934	901	19.72
30	A	931	898	2.46
31	A	894	863	3.94
32	A	716	691	4.75
33	A	599	578	0.32
34	A	523	504	7.32
35	A	488	471	4.47
36	A	330	319	1.32
37	A	271	261	1.61
38	A	250	241	0.25
39	A	236	228	0.14
40	A	206	198	0.32
41	A	134	129	0.07
42	A	46	45	2.94

Atom	x (Å)	y (Å)	z (Å)
O1	1.591	-0.866	-0.760
C2	0.829	-0.134	-0.170
H3	1.246	1.906	0.382
H4	2.392	0.711	1.032
H5	0.761	0.905	1.745
C6	1.341	0.904	0.817
H7	-0.796	-0.829	-1.302
C8	-0.685	-0.243	-0.383
H9	-0.931	1.690	-1.383
H10	-0.833	-2.022	0.884
H11	-1.315	1.724	0.347
H12	-1.225	-0.512	1.727
H13	-2.378	-1.209	0.584
H14	-2.436	0.973	-0.792
C15	-1.312	-1.045	0.774
C16	-1.375	1.117	-0.562

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2100	3.0171	2.5176	3.1784	2.3835	2.4478	2.3892	3.6446	3.1486	4.0469	3.7740	4.2041	4.4267	3.2884	3.5728
C2	1.2100		2.1541	2.1455	2.1803	1.5211	2.0986	1.5325	2.8105	2.7266	2.8839	2.8215	3.4648	3.5028	2.5108	2.5642
H3	3.0171	2.1541		1.7787	1.7592	1.0961	3.8060	2.9889	2.8112	4.4722	2.5681	3.7100	4.7830	3.9752	3.9251	2.8955
H4	2.5176	2.1455	1.7787		1.7909	1.0905	4.2406	3.5189	4.2234	4.2296	3.9041	3.8816	5.1613	5.1675	4.1076	4.1107
H5	3.1784	2.1803	1.7592	1.7909		1.0945	3.8366	2.8183	3.6423	3.4426	2.6340	2.4405	3.9589	4.0819	3.0078	3.1517
C6	2.3835	1.5211	1.0961	1.0905	1.0945		3.4726	2.6193	3.2588	3.6455	2.8192	3.0691	4.2833	4.1053	3.2923	3.0533
H7	2.4478	2.0986	3.8060	4.2406	3.8366	3.4726		1.0950	2.5246	2.4904	3.0835	3.0757	2.4907	2.4897	2.1500	2.1609
C8	2.3892	1.5325	2.9889	3.5189	2.8183	2.6193	1.0950		2.1906	2.1891	2.1913	2.1952	2.1760	2.1707	1.5415	1.5357
H9	3.6446	2.8105	2.8112	4.2234	3.6423	3.2588	2.5246	2.1906		4.3509	1.7719	3.8221	3.7906	1.7678	3.5042	1.0948
H10	3.1486	2.7266	4.4722	4.2296	3.4426	3.6455	2.4904	2.1891	4.3509		3.8152	1.7735	1.7713	3.7884	1.0938	3.4984
H11	4.0469	2.8839	2.5681	3.9041	2.6340	2.8192	3.0835	2.1913	1.7719	3.8152		2.6295	3.1290	1.7650	2.8021	1.0950
H12	3.7740	2.8215	3.7100	3.8816	2.4405	3.0691	3.0757	2.1952	3.8221	1.7735	2.6295		1.7664	3.1650	1.0955	2.8138
H13	4.2041	3.4648	4.7830	5.1613	3.9589	4.2833	2.4907	2.1760	3.7906	1.7713	3.1290	1.7664		2.5811	1.0946	2.7806
H14	4.4267	3.5028	3.9752	5.1675	4.0819	4.1053	2.4897	2.1707	1.7678	3.7884	1.7650	3.1650	2.5811		2.7909	1.0946
C15	3.2884	2.5108	3.9251	4.1076	3.0078	3.2923	2.1500	1.5415	3.5042	1.0938	2.8021	1.0955	1.0946	2.7909		2.5425
C16	3.5728	2.5642	2.8955	4.1107	3.1517	3.0533	2.1609	1.5357	1.0948	3.4984	1.0950	2.8138	2.7806	1.0946	2.5425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.206	O1	C2	C8	120.910
C2	C6	H3	109.643	C2	C6	H4	109.129
C2	C6	H5	112.165	C2	C8	H7	104.854
C2	C8	C15	109.588	C2	C8	C16	113.239
H3	C6	H4	108.785	H3	C6	H5	106.970
H4	C6	H5	110.079	C6	C2	C8	117.878
H7	C8	C15	108.151	H7	C8	C16	109.294
C8	C15	H10	111.175	C8	C15	H12	111.575
C8	C15	H13	110.117	C8	C16	H9	111.620
C8	C16	H11	111.694	C8	C16	H14	110.128
H9	C16	H11	108.037	H9	C16	H14	107.678
H10	C15	H12	108.214	H10	C15	H13	108.058
H11	C16	H14	107.505	H12	C15	H13	107.562
C15	C8	C16	111.401

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

using model chemistry: G4

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	-0.308
2	C	0.388
3	H	0.144
4	H	0.141
5	H	0.133
6	C	-0.481
7	H	0.097
8	C	-0.045
9	H	0.122
10	H	0.132
11	H	0.118
12	H	0.118
13	H	0.122
14	H	0.121
15	C	-0.398
16	C	-0.405

	x	y	z	Total
	-1.859	1.550	1.269	2.733
CHELPG
AIM
ESP

	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>	180.387
(<r²>)^1/2	13.431

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

using model chemistry: G4

States and conformations

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