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	hartrees
Energy at 0K	-271.882037
Energy at 298.15K	-271.892533
Nuclear repulsion energy	244.570315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3032	9.71
2	A	3095	2993	24.35
3	A	3090	2988	48.12
4	A	3088	2986	16.15
5	A	3086	2984	22.94
6	A	3082	2980	2.76
7	A	3044	2943	2.93
8	A	3032	2932	5.74
9	A	3024	2924	14.01
10	A	3021	2921	23.73
11	A	1777	1718	201.27
12	A	1514	1464	18.11
13	A	1508	1458	7.13
14	A	1496	1447	3.38
15	A	1493	1443	0.51
16	A	1478	1429	8.66
17	A	1466	1418	13.52
18	A	1421	1374	2.98
19	A	1399	1353	3.77
20	A	1386	1341	37.23
21	A	1349	1304	2.53
22	A	1331	1287	1.16
23	A	1251	1210	46.65
24	A	1185	1146	1.78
25	A	1123	1086	1.17
26	A	1093	1057	18.13
27	A	1008	975	2.01
28	A	967	935	0.56
29	A	936	905	22.77
30	A	934	903	1.13
31	A	891	862	3.51
32	A	716	693	4.83
33	A	603	583	0.43
34	A	525	508	7.09
35	A	496	479	4.50
36	A	334	323	1.41
37	A	271	262	1.90
38	A	248	240	0.32
39	A	236	229	0.17
40	A	206	199	0.41
41	A	120	116	0.04
42	A	49	47	3.98

Atom	x (Å)	y (Å)	z (Å)
O1	1.588	-0.850	-0.775
C2	0.825	-0.133	-0.168
H3	1.292	1.881	0.391
H4	2.377	0.660	1.074
H5	0.740	0.905	1.740
C6	1.342	0.883	0.831
H7	-0.796	-0.823	-1.299
C8	-0.684	-0.242	-0.382
H9	-0.921	1.689	-1.378
H10	-0.843	-2.017	0.883
H11	-1.312	1.723	0.344
H12	-1.232	-0.510	1.722
H13	-2.377	-1.201	0.577
H14	-2.423	0.977	-0.797
C15	-1.315	-1.041	0.772
C16	-1.368	1.119	-0.562

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2100	2.9845	2.5146	3.1825	2.3757	2.4409	2.3843	3.6194	3.1655	4.0354	3.7813	4.2033	4.4075	3.2950	3.5572
C2	1.2100		2.1424	2.1403	2.1741	1.5158	2.0940	1.5282	2.7987	2.7264	2.8771	2.8178	3.4560	3.4902	2.5073	2.5556
H3	2.9845	2.1424		1.7710	1.7545	1.0925	3.8124	3.0021	2.8395	4.4717	2.6097	3.7223	4.7953	4.0045	3.9348	2.9267
H4	2.5146	2.1403	1.7710		1.7847	1.0867	4.2312	3.5080	4.2365	4.1916	3.9085	3.8482	5.1291	5.1623	4.0765	4.1125
H5	3.1825	2.1741	1.7545	1.7847		1.0904	3.8192	2.8016	3.6185	3.4320	2.6132	2.4265	3.9372	4.0560	2.9914	3.1286
C6	2.3757	1.5158	1.0925	1.0867	1.0904		3.4671	2.6157	3.2633	3.6308	2.8262	3.0581	4.2699	4.1034	3.2807	3.0559
H7	2.4409	2.0940	3.8124	4.2312	3.8192	3.4671		1.0915	2.5166	2.4877	3.0746	3.0680	2.4818	2.4780	2.1459	2.1543
C8	2.3843	1.5282	3.0021	3.5080	2.8016	2.6157	1.0915		2.1855	2.1852	2.1875	2.1901	2.1687	2.1642	1.5386	1.5333
H9	3.6194	2.7987	2.8395	4.2365	3.6185	3.2633	2.5166	2.1855		4.3416	1.7663	3.8126	3.7803	1.7611	3.4966	1.0910
H10	3.1655	2.7264	4.4717	4.1916	3.4320	3.6308	2.4877	2.1852	4.3416		3.8078	1.7679	1.7641	3.7795	1.0901	3.4920
H11	4.0354	2.8771	2.6097	3.9085	2.6132	2.8262	3.0746	2.1875	1.7663	3.8078		2.6248	3.1205	1.7593	2.7969	1.0911
H12	3.7813	2.8178	3.7223	3.8482	2.4265	3.0581	3.0680	2.1901	3.8126	1.7679	2.6248		1.7606	3.1585	1.0915	2.8080
H13	4.2033	3.4560	4.7953	5.1291	3.9372	4.2699	2.4818	2.1687	3.7803	1.7641	3.1205	1.7606		2.5756	1.0909	2.7739
H14	4.4075	3.4902	4.0045	5.1623	4.0560	4.1034	2.4780	2.1642	1.7611	3.7795	1.7593	3.1585	2.5756		2.7859	1.0908
C15	3.2950	2.5073	3.9348	4.0765	2.9914	3.2807	2.1459	1.5386	3.4966	1.0901	2.7969	1.0915	1.0909	2.7859		2.5385
C16	3.5572	2.5556	2.9267	4.1125	3.1286	3.0559	2.1543	1.5333	1.0910	3.4920	1.0911	2.8080	2.7739	1.0908	2.5385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.870	O1	C2	C8	120.653
C2	C6	H3	109.368	C2	C6	H4	109.540
C2	C6	H5	112.034	C2	C8	H7	104.905
C2	C8	C15	109.685	C2	C8	C16	113.180
H3	C6	H4	108.711	H3	C6	H5	106.979
H4	C6	H5	110.124	C6	C2	C8	118.474
H7	C8	C15	108.148	H7	C8	C16	109.154
C8	C15	H10	111.322	C8	C15	H12	111.624
C8	C15	H13	109.961	C8	C16	H9	111.660
C8	C16	H11	111.821	C8	C16	H14	109.975
H9	C16	H11	108.085	H9	C16	H14	107.640
H10	C15	H12	108.267	H10	C15	H13	107.966
H11	C16	H14	107.477	H12	C15	H13	107.554
C15	C8	C16	111.453

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.723
2	C	0.487
3	H	0.181
4	H	0.157
5	H	0.154
6	C	-0.329
7	H	0.131
8	C	-0.114
9	H	0.148
10	H	0.161
11	H	0.163
12	H	0.152
13	H	0.148
14	H	0.147
15	C	-0.438
16	C	-0.426

	x	y	z	Total
	-2.093	1.713	1.458	3.073
CHELPG
AIM
ESP

	x	y	z
x	10.556	-0.081	-0.078
y	-0.081	9.649	0.369
z	-0.078	0.369	9.011

<r²>	180.508
(<r²>)^1/2	13.435

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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