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	hartrees
Energy at 0K	-271.739046
Energy at 298.15K	-271.750306
Nuclear repulsion energy	244.575173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3030	25.09
2	A	3126	3009	6.40
3	A	3117	3000	47.63
4	A	3114	2998	24.80
5	A	3112	2996	46.60
6	A	3107	2991	2.40
7	A	3069	2955	3.00
8	A	3056	2942	3.83
9	A	3040	2927	17.51
10	A	3037	2924	29.23
11	A	1807	1739	187.89
12	A	1527	1470	26.56
13	A	1518	1461	11.74
14	A	1507	1451	7.81
15	A	1500	1444	0.83
16	A	1488	1432	6.65
17	A	1485	1430	3.84
18	A	1428	1374	4.46
19	A	1405	1353	7.42
20	A	1388	1337	43.25
21	A	1355	1304	0.34
22	A	1335	1285	1.70
23	A	1260	1213	54.12
24	A	1189	1145	1.64
25	A	1132	1090	0.03
26	A	1083	1043	30.08
27	A	1012	974	2.28
28	A	972	935	1.47
29	A	962	926	25.58
30	A	937	902	1.16
31	A	909	875	5.06
32	A	718	691	3.78
33	A	624	601	0.02
34	A	530	510	5.43
35	A	492	474	6.58
36	A	332	319	1.75
37	A	273	263	1.34
38	A	248	238	0.37
39	A	237	228	0.21
40	A	200	192	0.29
41	A	76	73	1.92

Atom	x (Å)	y (Å)	z (Å)
O1	1.597	-0.266	-1.111
C2	0.816	-0.044	-0.214
H3	1.972	1.168	1.116
H4	1.953	-0.538	1.528
H5	0.544	0.473	1.912
C6	1.328	0.287	1.177
H7	-0.801	-0.322	-1.511
C8	-0.689	-0.095	-0.446
H9	-0.900	2.059	-0.748
H10	-0.863	-2.189	0.156
H11	-1.276	1.532	0.899
H12	-1.252	-1.044	1.446
H13	-2.393	-1.308	0.128
H14	-2.413	1.216	-0.409
C15	-1.329	-1.223	0.369
C16	-1.350	1.256	-0.157

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2094	2.6748	2.6767	3.2857	2.3691	2.4314	2.3865	3.4304	3.3696	3.9405	3.9068	4.3054	4.3321	3.4158	3.4507
C2	1.2094		2.1385	2.1381	2.2055	1.5186	2.0918	1.5240	2.7662	2.7493	2.8465	2.8348	3.4659	3.4721	2.5166	2.5268
H3	2.6748	2.1385		1.7549	1.7769	1.0933	4.1002	3.3343	3.5378	4.4978	3.2760	3.9240	5.1143	4.6434	4.1438	3.5585
H4	2.6767	2.1381	1.7549		1.7771	1.0932	4.1072	3.3280	4.4793	3.5415	3.8874	3.2465	4.6304	5.0889	3.5476	4.1192
H5	3.2857	2.2055	1.7769	1.7771		1.0909	3.7634	2.7215	3.4170	3.4863	2.3367	2.3967	3.8702	3.8323	2.9607	2.9121
C6	2.3691	1.5186	1.0933	1.0932	1.0909		3.4826	2.6168	3.4361	3.4602	2.8997	2.9153	4.1813	4.1682	3.1606	3.1443
H7	2.4314	2.0918	4.1002	4.1072	3.7634	3.4826		1.0947	2.5023	2.5037	3.0782	3.0778	2.4887	2.4858	2.1513	2.1508
C8	2.3865	1.5240	3.3343	3.3280	2.7215	2.6168	1.0947		2.1855	2.1855	2.1918	2.1906	2.1685	2.1664	1.5319	1.5318
H9	3.4304	2.7662	3.5378	4.4793	3.4170	3.4361	2.5023	2.1855		4.3432	1.7699	3.8165	3.7858	1.7654	3.4935	1.0937
H10	3.3696	2.7493	4.4978	3.5415	3.4863	3.4602	2.5037	2.1855	4.3432		3.8173	1.7692	1.7654	3.7835	1.0935	3.4934
H11	3.9405	2.8465	3.2760	3.8874	2.3367	2.8997	3.0782	2.1918	1.7699	3.8173		2.6334	3.1476	1.7623	2.8063	1.0942
H12	3.9068	2.8348	3.9240	3.2465	2.3967	2.9153	3.0778	2.1906	3.8165	1.7692	2.6334		1.7629	3.1458	1.0945	2.8052
H13	4.3054	3.4659	5.1143	4.6304	3.8702	4.1813	2.4887	2.1685	3.7858	1.7654	3.1476	1.7629		2.5803	1.0940	2.7827
H14	4.3321	3.4721	4.6434	5.0889	3.8323	4.1682	2.4858	2.1664	1.7654	3.7835	1.7623	3.1458	2.5803		2.7804	1.0939
C15	3.4158	2.5166	4.1438	3.5476	2.9607	3.1606	2.1513	1.5319	3.4935	1.0935	2.8063	1.0945	1.0940	2.7804		2.5346
C16	3.4507	2.5268	3.5585	4.1192	2.9121	3.1443	2.1508	1.5318	1.0937	3.4934	1.0942	2.8052	2.7827	1.0939	2.5346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.137	O1	C2	C8	121.214
C2	C6	H3	108.832	C2	C6	H4	108.805
C2	C6	H5	114.386	C2	C8	H7	104.838
C2	C8	C15	110.876	C2	C8	C16	111.561
H3	C6	H4	106.761	H3	C6	H5	108.883
H4	C6	H5	108.905	C6	C2	C8	118.649
H7	C8	C15	108.839	H7	C8	C16	108.806
C8	C15	H10	111.607	C8	C15	H12	111.959
C8	C15	H13	110.230	C8	C16	H9	111.603
C8	C16	H11	112.084	C8	C16	H14	110.074
H9	C16	H11	107.983	H9	C16	H14	107.603
H10	C15	H12	107.911	H10	C15	H13	107.614
H11	C16	H14	107.292	H12	C15	H13	107.320
C15	C8	C16	111.643

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

using model chemistry: B3PW91/6-311G*

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	-0.307
2	C	0.345
3	H	0.255
4	H	0.255
5	H	0.225
6	C	-0.729
7	H	0.242
8	C	-0.365
9	H	0.236
10	H	0.237
11	H	0.220
12	H	0.221
13	H	0.232
14	H	0.232
15	C	-0.650
16	C	-0.649

	x	y	z	Total
	-1.882	0.480	1.991	2.782
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>	179.916
(<r²>)^1/2	13.413

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

using model chemistry: B3PW91/6-311G*

States and conformations

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