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	hartrees
Energy at 0K	-48.835978
Energy at 298.15K	-48.846884
Nuclear repulsion energy	136.024640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3345	3015	33.39
2	A	3308	2982	58.27
3	A	3301	2975	143.88
4	A	3295	2971	81.07
5	A	3287	2963	36.06
6	A	3284	2960	22.59
7	A	3268	2946	2.58
8	A	3229	2911	15.04
9	A	3208	2892	29.17
10	A	3204	2888	56.09
11	A	1849	1667	201.30
12	A	1647	1484	23.29
13	A	1644	1482	7.12
14	A	1634	1473	3.40
15	A	1630	1469	2.48
16	A	1619	1460	16.46
17	A	1608	1449	18.13
18	A	1572	1417	6.70
19	A	1559	1405	30.01
20	A	1553	1399	5.09
21	A	1483	1336	4.85
22	A	1474	1328	3.95
23	A	1410	1271	36.28
24	A	1302	1173	3.93
25	A	1241	1119	0.75
26	A	1212	1093	18.36
27	A	1131	1019	3.41
28	A	1064	959	6.74
29	A	1061	957	5.54
30	A	1029	927	1.10
31	A	973	877	2.45
32	A	779	702	4.90
33	A	655	590	0.66
34	A	558	503	11.14
35	A	532	479	11.63
36	A	355	320	2.85
37	A	288	260	1.95
38	A	272	245	0.34
39	A	255	230	0.52
40	A	225	203	0.95
41	A	130	117	0.19
42	A	55	49	5.80

Atom	x (Å)	y (Å)	z (Å)
O1	1.601	-0.849	-0.875
C2	0.839	-0.154	-0.194
H3	1.334	1.823	0.509
H4	2.446	0.554	1.037
H5	0.849	0.729	1.796
C6	1.402	0.794	0.861
H7	-0.813	-0.804	-1.320
C8	-0.677	-0.243	-0.400
H9	-0.869	1.723	-1.362
H10	-0.872	-2.025	0.869
H11	-1.261	1.737	0.361
H12	-1.246	-0.516	1.711
H13	-2.391	-1.187	0.555
H14	-2.388	1.037	-0.794
C15	-1.330	-1.043	0.760
C16	-1.331	1.152	-0.556

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2360	3.0208	2.5170	3.1918	2.3983	2.4555	2.4047	3.5988	3.2464	4.0501	3.8606	4.2533	4.4132	3.3617	3.5638
C2	1.2360		2.1561	2.1445	2.1770	1.5262	2.1024	1.5322	2.7931	2.7488	2.8794	2.8473	3.4720	3.4914	2.5304	2.5579
H3	3.0208	2.1561		1.7671	1.7575	1.0897	3.8551	3.0234	2.8925	4.4499	2.6007	3.6843	4.7891	4.0216	3.9210	2.9478
H4	2.5170	2.1445	1.7671		1.7769	1.0852	4.2452	3.5285	4.2550	4.2055	3.9488	3.9026	5.1627	5.1913	4.1090	4.1421
H5	3.1918	2.1770	1.7575	1.7769		1.0881	3.8503	2.8450	3.7298	3.3767	2.7434	2.4384	3.9628	4.1568	2.9933	3.2346
C6	2.3983	1.5262	1.0897	1.0852	1.0881		3.4958	2.6434	3.3109	3.6215	2.8687	3.0741	4.2895	4.1428	3.2936	3.0993
H7	2.4555	2.1024	3.8551	4.2452	3.8503	3.4958		1.0869	2.5277	2.5073	3.0798	3.0759	2.4800	2.4793	2.1566	2.1628
C8	2.4047	1.5322	3.0234	3.5285	2.8450	2.6434	1.0869		2.1970	2.1957	2.2000	2.2030	2.1764	2.1728	1.5523	1.5484
H9	3.5988	2.7931	2.8925	4.2550	3.7298	3.3109	2.5277	2.1970		4.3610	1.7668	3.8205	3.8015	1.7610	3.5157	1.0902
H10	3.2464	2.7488	4.4499	4.2055	3.3767	3.6215	2.5073	2.1957	4.3610		3.8156	1.7679	1.7627	3.7993	1.0891	3.5114
H11	4.0501	2.8794	2.6007	3.9488	2.7434	2.8687	3.0798	2.2000	1.7668	3.8156		2.6265	3.1404	1.7592	2.8090	1.0902
H12	3.8606	2.8473	3.6843	3.9026	2.4384	3.0741	3.0759	2.2030	3.8205	1.7679	2.6265		1.7599	3.1604	1.0908	2.8156
H13	4.2533	3.4720	4.7891	5.1627	3.9628	4.2895	2.4800	2.1764	3.8015	1.7627	3.1404	1.7599		2.6001	1.0897	2.7971
H14	4.4132	3.4914	4.0216	5.1913	4.1568	4.1428	2.4793	2.1728	1.7610	3.7993	1.7592	3.1604	2.6001		2.8028	1.0897
C15	3.3617	2.5304	3.9210	4.1090	2.9933	3.2936	2.1566	1.5523	3.5157	1.0891	2.8090	1.0908	1.0897	2.8028		2.5585
C16	3.5638	2.5579	2.9478	4.1421	3.2346	3.0993	2.1628	1.5484	1.0902	3.5114	1.0902	2.8156	2.7971	1.0897	2.5585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.151	O1	C2	C8	120.241
C2	C6	H3	109.893	C2	C6	H4	109.245
C2	C6	H5	111.668	C2	C8	H7	105.523
C2	C8	C15	110.242	C2	C8	C16	112.265
H3	C6	H4	108.683	H3	C6	H5	107.605
H4	C6	H5	109.691	C6	C2	C8	119.608
H7	C8	C15	108.312	H7	C8	C16	109.055
C8	C15	H10	111.248	C8	C15	H12	111.734
C8	C15	H13	109.691	C8	C16	H9	111.564
C8	C16	H11	111.805	C8	C16	H14	109.679
H9	C16	H11	108.246	H9	C16	H14	107.773
H10	C15	H12	108.388	H10	C15	H13	108.009
H11	C16	H14	107.611	H12	C15	H13	107.629
C15	C8	C16	111.207

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

using model chemistry: HF/CEP-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
1	O	-0.214
2	C	-0.124
3	H	0.122
4	H	0.168
5	H	0.114
6	C	-0.300
7	H	0.127
8	C	0.154
9	H	0.132
10	H	0.147
11	H	0.102
12	H	0.093
13	H	0.129
14	H	0.128
15	C	-0.394
16	C	-0.384

	x	y	z	Total
	-2.590	2.069	2.032	3.888
CHELPG
AIM
ESP

	x	y	z
x	7.975	-0.385	-0.374
y	-0.385	7.474	0.393
z	-0.374	0.393	7.169

<r²>	151.930
(<r²>)^1/2	12.326

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

using model chemistry: HF/CEP-31G

States and conformations

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