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	hartrees
Energy at 0K	-268.840464
Energy at 298.15K	-268.851075
Nuclear repulsion energy	245.725972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3059	3.61
2	A	3074	3024	8.96
3	A	3065	3015	11.18
4	A	3062	3012	31.17
5	A	3056	3006	1.29
6	A	3050	3000	2.85
7	A	3013	2964	1.94
8	A	2983	2934	2.85
9	A	2978	2929	9.80
10	A	2977	2928	11.13
11	A	1745	1716	97.33
12	A	1506	1481	34.81
13	A	1500	1475	14.70
14	A	1484	1459	7.93
15	A	1482	1458	2.20
16	A	1465	1441	17.41
17	A	1441	1417	13.14
18	A	1397	1374	18.95
19	A	1376	1354	23.16
20	A	1356	1334	75.12
21	A	1316	1294	1.19
22	A	1291	1270	0.80
23	A	1240	1220	44.66
24	A	1177	1158	0.99
25	A	1123	1104	0.91
26	A	1077	1059	37.37
27	A	1014	998	4.62
28	A	968	952	2.25
29	A	938	922	3.50
30	A	926	911	22.23
31	A	904	889	9.68
32	A	726	714	6.95
33	A	603	593	1.01
34	A	515	507	6.38
35	A	469	461	2.95
36	A	335	329	2.28
37	A	297	292	1.59
38	A	261	257	0.07
39	A	251	246	0.04
40	A	210	207	0.20
41	A	165	162	1.07
42	A	59	58	1.95

Atom	x (Å)	y (Å)	z (Å)
O1	1.681	-0.841	-0.678
C2	0.830	-0.114	-0.159
H3	1.055	1.972	0.286
H4	2.222	0.889	1.118
H5	0.499	0.999	1.670
C6	1.175	0.996	0.796
H7	-0.730	-0.931	-1.314
C8	-0.652	-0.296	-0.412
H9	-0.942	1.608	-1.447
H10	-0.734	-2.013	0.940
H11	-1.316	1.640	0.309
H12	-1.145	-0.440	1.702
H13	-2.320	-1.238	0.613
H14	-2.442	0.847	-0.829
C15	-1.245	-1.048	0.783
C16	-1.374	1.028	-0.611

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2337	3.0390	2.5522	3.2091	2.4091	2.4953	2.4099	3.6701	3.1343	4.0138	3.7166	4.2229	4.4573	3.2767	3.5816
C2	1.2337		2.1449	2.1389	2.1669	1.5043	2.1065	1.5140	2.7865	2.6948	2.8108	2.7334	3.4329	3.4752	2.4626	2.5230
H3	3.0390	2.1449		1.7959	1.7807	1.1074	3.7655	2.9230	2.6692	4.4171	2.3946	3.5582	4.6696	3.8389	3.8281	2.7561
H4	2.5522	2.1389	1.7959		1.8124	1.1005	4.2364	3.4645	4.1359	4.1468	3.7064	3.6669	5.0411	5.0540	3.9854	3.9923
H5	3.2091	2.1669	1.7807	1.8124		1.1052	3.7613	2.7090	3.4878	3.3361	2.3584	2.1854	3.7514	3.8626	2.8318	2.9522
C6	2.4091	1.5043	1.1074	1.1005	1.1052		3.4348	2.5426	3.1442	3.5668	2.6189	2.8751	4.1524	3.9678	3.1675	2.9116
H7	2.4953	2.1065	3.7655	4.2364	3.7613	3.4348		1.1063	2.5515	2.5007	3.0962	3.0842	2.5176	2.5153	2.1626	2.1786
C8	2.4099	1.5140	2.9230	3.4645	2.7090	2.5426	1.1063		2.1865	2.1872	2.1698	2.1756	2.1734	2.1646	1.5312	1.5213
H9	3.6701	2.7865	2.6692	4.1359	3.4878	3.1442	2.5515	2.1865		4.3421	1.7947	3.7612	3.7742	1.7916	3.4805	1.1047
H10	3.1343	2.6948	4.4171	4.1468	3.3361	3.5668	2.5007	2.1872	4.3421		3.7527	1.7963	1.7953	3.7718	1.1039	3.4735
H11	4.0138	2.8108	2.3946	3.7064	2.3584	2.6189	3.0962	2.1698	1.7947	3.7527		2.5088	3.0633	1.7857	2.7297	1.1062
H12	3.7166	2.7334	3.5582	3.6669	2.1854	2.8751	3.0842	2.1756	3.7612	1.7963	2.5088		1.7897	3.1209	1.1065	2.7489
H13	4.2229	3.4329	4.6696	5.0411	3.7514	4.1524	2.5176	2.1734	3.7742	1.7953	3.0633	1.7897		2.5384	1.1050	2.7444
H14	4.4573	3.4752	3.8389	5.0540	3.8626	3.9678	2.5153	2.1646	1.7916	3.7718	1.7857	3.1209	2.5384		2.7602	1.1049
C15	3.2767	2.4626	3.8281	3.9854	2.8318	3.1675	2.1626	1.5312	3.4805	1.1039	2.7297	1.1065	1.1050	2.7602		2.5035
C16	3.5816	2.5230	2.7561	3.9923	2.9522	2.9116	2.1786	1.5213	1.1047	3.4735	1.1062	2.7489	2.7444	1.1049	2.5035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	122.949	O1	C2	C8	122.251
C2	C6	H3	109.480	C2	C6	H4	109.418
C2	C6	H5	111.355	C2	C8	H7	105.964
C2	C8	C15	107.936	C2	C8	C16	112.447
H3	C6	H4	108.853	H3	C6	H5	107.177
H4	C6	H5	110.498	C6	C2	C8	114.784
H7	C8	C15	109.095	H7	C8	C16	111.035
C8	C15	H10	111.166	C8	C15	H12	110.095
C8	C15	H13	110.016	C8	C16	H9	111.758
C8	C16	H11	110.349	C8	C16	H14	110.008
H9	C16	H11	108.538	H9	C16	H14	108.346
H10	C15	H12	108.717	H10	C15	H13	108.729
H11	C16	H14	107.729	H12	C15	H13	108.045
C15	C8	C16	110.204

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

using model chemistry: LSDA/3-21G

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	-0.392
2	C	0.406
3	H	0.248
4	H	0.247
5	H	0.229
6	C	-0.714
7	H	0.241
8	C	-0.367
9	H	0.221
10	H	0.231
11	H	0.209
12	H	0.208
13	H	0.225
14	H	0.223
15	C	-0.603
16	C	-0.610

	x	y	z	Total
	-1.976	1.479	1.095	2.700
CHELPG
AIM
ESP

	x	y	z
x	8.481	-0.057	-0.005
y	-0.057	7.641	0.355
z	-0.005	0.355	7.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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