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	hartrees
Energy at 0K	-269.948184
Energy at 298.15K	-269.959101
Nuclear repulsion energy	244.077545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3002	21.21
2	A	3298	2967	50.96
3	A	3293	2963	93.95
4	A	3290	2961	57.19
5	A	3281	2953	26.91
6	A	3280	2952	18.92
7	A	3256	2930	0.14
8	A	3217	2895	12.68
9	A	3201	2881	24.26
10	A	3197	2877	48.56
11	A	1866	1679	212.54
12	A	1659	1493	25.53
13	A	1656	1490	7.44
14	A	1646	1481	4.52
15	A	1642	1477	2.66
16	A	1632	1468	17.29
17	A	1621	1459	20.51
18	A	1579	1421	7.85
19	A	1564	1407	34.86
20	A	1559	1403	8.76
21	A	1491	1342	5.70
22	A	1482	1334	2.86
23	A	1409	1268	35.07
24	A	1310	1179	3.85
25	A	1243	1119	0.64
26	A	1218	1096	20.57
27	A	1135	1021	4.13
28	A	1066	960	1.45
29	A	1062	955	12.77
30	A	1036	932	1.17
31	A	972	875	2.90
32	A	779	701	5.09
33	A	662	596	0.87
34	A	565	508	9.10
35	A	537	484	11.77
36	A	360	324	2.92
37	A	292	263	1.90
38	A	272	245	0.42
39	A	257	231	0.51
40	A	222	200	0.67
41	A	126	114	0.18
42	A	55	50	5.78

Atom	x (Å)	y (Å)	z (Å)
O1	1.594	-0.810	-0.828
C2	0.819	-0.127	-0.165
H3	1.277	1.851	0.521
H4	2.389	0.609	1.077
H5	0.787	0.769	1.805
C6	1.350	0.831	0.882
H7	-0.802	-0.811	-1.297
C8	-0.685	-0.241	-0.384
H9	-0.899	1.698	-1.371
H10	-0.865	-2.007	0.889
H11	-1.307	1.730	0.339
H12	-1.274	-0.506	1.711
H13	-2.386	-1.203	0.551
H14	-2.405	1.000	-0.812
C15	-1.337	-1.038	0.767
C16	-1.358	1.134	-0.566

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2269	2.9991	2.5043	3.1734	2.3818	2.4415	2.3899	3.5771	3.2288	4.0275	3.8418	4.2300	4.3886	3.3441	3.5433
C2	1.2269		2.1425	2.1326	2.1638	1.5152	2.0923	1.5240	2.7815	2.7348	2.8671	2.8360	3.4557	3.4758	2.5192	2.5472
H3	2.9991	2.1425		1.7572	1.7488	1.0845	3.8351	3.0066	2.8869	4.4273	2.5927	3.6713	4.7684	4.0067	3.9033	2.9384
H4	2.5043	2.1326	1.7572		1.7669	1.0797	4.2231	3.5079	4.2410	4.1794	3.9319	3.8816	5.1343	5.1673	4.0855	4.1244
H5	3.1734	2.1638	1.7488	1.7669		1.0826	3.8262	2.8244	3.7134	3.3573	2.7307	2.4257	3.9403	4.1338	2.9752	3.2175
C6	2.3818	1.5152	1.0845	1.0797	1.0826		3.4751	2.6257	3.2996	3.5999	2.8573	3.0599	4.2667	4.1231	3.2752	3.0858
H7	2.4415	2.0923	3.8351	4.2231	3.8262	3.4751		1.0823	2.5115	2.4924	3.0631	3.0595	2.4651	2.4656	2.1444	2.1501
C8	2.3899	1.5240	3.0066	3.5079	2.8244	2.6257	1.0823		2.1857	2.1846	2.1891	2.1925	2.1667	2.1632	1.5452	1.5409
H9	3.5771	2.7815	2.8869	4.2410	3.7134	3.2996	2.5115	2.1857		4.3395	1.7578	3.8073	3.7839	1.7514	3.5001	1.0848
H10	3.2288	2.7348	4.4273	4.1794	3.3573	3.5999	2.4924	2.1846	4.3395		3.8023	1.7588	1.7533	3.7817	1.0838	3.4958
H11	4.0275	2.8671	2.5927	3.9319	2.7307	2.8573	3.0631	2.1891	1.7578	3.8023		2.6236	3.1317	1.7502	2.8012	1.0845
H12	3.8418	2.8360	3.6713	3.8816	2.4257	3.0599	3.0595	2.1925	3.8073	1.7588	2.6236		1.7508	3.1481	1.0848	2.8070
H13	4.2300	3.4557	4.7684	5.1343	3.9403	4.2667	2.4651	2.1667	3.7839	1.7533	3.1317	1.7508		2.5900	1.0840	2.7862
H14	4.3886	3.4758	4.0067	5.1673	4.1338	4.1231	2.4656	2.1632	1.7514	3.7817	1.7502	3.1481	2.5900		2.7908	1.0840
C15	3.3441	2.5192	3.9033	4.0855	2.9752	3.2752	2.1444	1.5452	3.5001	1.0838	2.8012	1.0848	1.0840	2.7908		2.5486
C16	3.5433	2.5472	2.9384	4.1244	3.2175	3.0858	2.1501	1.5409	1.0848	3.4958	1.0845	2.8070	2.7862	1.0840	2.5486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.234	O1	C2	C8	120.246
C2	C6	H3	109.894	C2	C6	H4	109.392
C2	C6	H5	111.721	C2	C8	H7	105.538
C2	C8	C15	110.326	C2	C8	C16	112.417
H3	C6	H4	108.565	H3	C6	H5	107.605
H4	C6	H5	109.598	C6	C2	C8	119.519
H7	C8	C15	108.105	H7	C8	C16	108.840
C8	C15	H10	111.179	C8	C15	H12	111.759
C8	C15	H13	109.749	C8	C16	H9	111.517
C8	C16	H11	111.802	C8	C16	H14	109.766
H9	C16	H11	108.252	H9	C16	H14	107.715
H10	C15	H12	108.394	H10	C15	H13	107.954
H11	C16	H14	107.625	H12	C15	H13	107.665
C15	C8	C16	111.349

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

using model chemistry: HF/LANL2DZ

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	-0.378
2	C	0.375
3	H	0.204
4	H	0.227
5	H	0.191
6	C	-0.657
7	H	0.218
8	C	-0.130
9	H	0.187
10	H	0.198
11	H	0.169
12	H	0.162
13	H	0.188
14	H	0.187
15	C	-0.568
16	C	-0.575

	x	y	z	Total
	-2.591	1.993	1.939	3.801
CHELPG
AIM
ESP

	x	y	z
x	8.072	-0.356	-0.336
y	-0.356	7.445	0.377
z	-0.336	0.377	7.148

<r²>	181.584
(<r²>)^1/2	13.475

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

using model chemistry: HF/LANL2DZ

States and conformations

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