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	hartrees
Energy at 0K	-271.654776
Energy at 298.15K	-271.665055
Nuclear repulsion energy	241.655740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3061	12.99
2	A	3045	3022	25.39
3	A	3037	3014	60.59
4	A	3035	3011	38.68
5	A	3031	3008	2.88
6	A	3027	3004	7.11
7	A	2983	2960	7.66
8	A	2972	2950	11.40
9	A	2968	2945	11.61
10	A	2965	2942	23.90
11	A	1720	1706	135.38
12	A	1489	1477	12.23
13	A	1482	1471	4.17
14	A	1471	1459	2.21
15	A	1468	1456	0.56
16	A	1451	1440	7.06
17	A	1440	1429	9.61
18	A	1392	1381	1.09
19	A	1369	1359	1.16
20	A	1350	1340	29.67
21	A	1314	1304	3.89
22	A	1290	1281	1.55
23	A	1205	1196	53.38
24	A	1154	1145	2.23
25	A	1087	1079	1.69
26	A	1065	1057	21.60
27	A	978	970	2.01
28	A	941	934	0.44
29	A	911	904	0.62
30	A	902	895	29.33
31	A	861	854	3.59
32	A	686	681	4.91
33	A	576	572	0.22
34	A	504	500	5.71
35	A	477	474	4.16
36	A	324	321	1.20
37	A	264	262	1.47
38	A	243	242	0.30
39	A	229	228	0.14
40	A	204	202	0.31
41	A	122	121	0.20
42	A	39	39	2.64

Atom	x (Å)	y (Å)	z (Å)
O1	1.606	-0.887	-0.760
C2	0.836	-0.132	-0.169
H3	1.271	1.928	0.367
H4	2.420	0.724	1.025
H5	0.784	0.937	1.751
C6	1.362	0.922	0.812
H7	-0.803	-0.834	-1.308
C8	-0.693	-0.243	-0.383
H9	-0.953	1.701	-1.395
H10	-0.841	-2.038	0.891
H11	-1.335	1.741	0.346
H12	-1.239	-0.521	1.743
H13	-2.397	-1.222	0.590
H14	-2.462	0.977	-0.793
C15	-1.325	-1.055	0.782
C16	-1.394	1.126	-0.566

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2297	3.0508	2.5389	3.2108	2.4096	2.4709	2.4167	3.6948	3.1678	4.0960	3.8067	4.2377	4.4748	3.3161	3.6178
C2	1.2297		2.1730	2.1609	2.1984	1.5336	2.1153	1.5473	2.8401	2.7503	2.9129	2.8477	3.4950	3.5350	2.5347	2.5908
H3	3.0508	2.1730		1.7896	1.7704	1.1036	3.8386	3.0219	2.8468	4.5236	2.6125	3.7670	4.8405	4.0235	3.9764	2.9358
H4	2.5389	2.1609	1.7896		1.8023	1.0976	4.2729	3.5507	4.2652	4.2753	3.9487	3.9309	5.2136	5.2161	4.1532	4.1523
H5	3.2108	2.1984	1.7704	1.8023		1.1022	3.8746	2.8511	3.6744	3.4974	2.6662	2.4937	4.0165	4.1250	3.0588	3.1857
C6	2.4096	1.5336	1.1036	1.0976	1.1022		3.5022	2.6472	3.2922	3.6904	2.8561	3.1163	4.3332	4.1477	3.3360	3.0880
H7	2.4709	2.1153	3.8386	4.2729	3.8746	3.5022		1.1029	2.5410	2.5070	3.1062	3.0976	2.5088	2.5091	2.1657	2.1768
C8	2.4167	1.5473	3.0219	3.5507	2.8511	2.6472	1.1029		2.2072	2.2062	2.2090	2.2128	2.1936	2.1878	1.5550	1.5484
H9	3.6948	2.8401	2.8468	4.2652	3.6744	3.2922	2.5410	2.2072		4.3841	1.7833	3.8560	3.8177	1.7787	3.5325	1.1019
H10	3.1678	2.7503	4.5236	4.2753	3.4974	3.6904	2.5070	2.2062	4.3841		3.8498	1.7849	1.7826	3.8151	1.1009	3.5263
H11	4.0960	2.9129	2.6125	3.9487	2.6662	2.8561	3.1062	2.2090	1.7833	3.8498		2.6603	3.1576	1.7762	2.8301	1.1021
H12	3.8067	2.8477	3.7670	3.9309	2.4937	3.1163	3.0976	2.2128	3.8560	1.7849	2.6603		1.7785	3.1899	1.1026	2.8400
H13	4.2377	3.4950	4.8405	5.2136	4.0165	4.3332	2.5088	2.1936	3.8177	1.7826	3.1576	1.7785		2.5992	1.1020	2.8025
H14	4.4748	3.5350	4.0235	5.2161	4.1250	4.1477	2.5091	2.1878	1.7787	3.8151	1.7762	3.1899	2.5992		2.8118	1.1019
C15	3.3161	2.5347	3.9764	4.1532	3.0588	3.3360	2.1657	1.5550	3.5325	1.1009	2.8301	1.1026	1.1020	2.8118		2.5646
C16	3.6178	2.5908	2.9358	4.1523	3.1857	3.0880	2.1768	1.5484	1.1019	3.5263	1.1021	2.8400	2.8025	1.1019	2.5646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.992	O1	C2	C8	120.546
C2	C6	H3	109.896	C2	C6	H4	109.301
C2	C6	H5	111.998	C2	C8	H7	104.662
C2	C8	C15	109.576	C2	C8	C16	113.630
H3	C6	H4	108.781	H3	C6	H5	106.756
H4	C6	H5	110.036	C6	C2	C8	118.455
H7	C8	C15	107.924	H7	C8	C16	109.228
C8	C15	H10	111.183	C8	C15	H12	111.603
C8	C15	H13	110.126	C8	C16	H9	111.667
C8	C16	H11	111.808	C8	C16	H14	110.141
H9	C16	H11	108.017	H9	C16	H14	107.625
H10	C15	H12	108.194	H10	C15	H13	108.039
H11	C16	H14	107.392	H12	C15	H13	107.553
C15	C8	C16	111.459

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

using model chemistry: BLYP/6-31G**

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	-0.418
2	C	0.404
3	H	0.122
4	H	0.120
5	H	0.109
6	C	-0.356
7	H	0.094
8	C	-0.079
9	H	0.098
10	H	0.108
11	H	0.094
12	H	0.093
13	H	0.099
14	H	0.097
15	C	-0.291
16	C	-0.294

	x	y	z	Total
	-1.827	1.565	1.254	2.712
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>	183.755
(<r²>)^1/2	13.556

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

using model chemistry: BLYP/6-31G**

States and conformations

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