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	hartrees
Energy at 0K	-271.481574
Energy at 298.15K	-271.491922
Nuclear repulsion energy	243.341924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3055	13.27
2	A	3048	3016	25.59
3	A	3039	3008	59.80
4	A	3037	3006	44.36
5	A	3035	3003	1.82
6	A	3031	3000	4.20
7	A	2987	2956	5.92
8	A	2973	2942	7.04
9	A	2967	2936	16.83
10	A	2964	2933	26.93
11	A	1734	1716	160.94
12	A	1481	1466	24.53
13	A	1473	1458	8.37
14	A	1461	1446	4.97
15	A	1456	1441	0.78
16	A	1439	1424	12.05
17	A	1430	1415	14.91
18	A	1378	1364	5.83
19	A	1355	1341	7.21
20	A	1340	1326	51.38
21	A	1307	1293	1.86
22	A	1284	1271	1.38
23	A	1215	1203	46.26
24	A	1151	1139	2.03
25	A	1100	1088	1.09
26	A	1060	1049	22.50
27	A	984	974	1.38
28	A	942	932	1.17
29	A	907	897	15.06
30	A	906	896	11.52
31	A	880	871	5.32
32	A	702	695	6.00
33	A	579	573	0.31
34	A	511	506	6.51
35	A	475	470	3.33
36	A	324	320	1.08
37	A	265	262	1.41
38	A	245	243	0.36
39	A	234	232	0.13
40	A	204	202	0.29
41	A	134	132	0.24
42	A	44	44	2.77

Atom	x (Å)	y (Å)	z (Å)
O1	1.602	-0.881	-0.744
C2	0.830	-0.132	-0.167
H3	1.261	1.925	0.336
H4	2.385	0.731	1.044
H5	0.736	0.967	1.727
C6	1.333	0.927	0.802
H7	-0.792	-0.842	-1.306
C8	-0.685	-0.246	-0.384
H9	-0.943	1.689	-1.393
H10	-0.817	-2.027	0.895
H11	-1.329	1.725	0.346
H12	-1.228	-0.508	1.734
H13	-2.377	-1.227	0.587
H14	-2.450	0.961	-0.797
C15	-1.307	-1.049	0.777
C16	-1.383	1.109	-0.566

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2208	3.0263	2.5318	3.2051	2.3946	2.4595	2.4015	3.6746	3.1394	4.0713	3.7802	4.2101	4.4516	3.2869	3.5924
C2	1.2208		2.1610	2.1515	2.1917	1.5213	2.1053	1.5355	2.8216	2.7266	2.8940	2.8268	3.4717	3.5145	2.5095	2.5688
H3	3.0263	2.1610		1.7858	1.7680	1.1033	3.8165	3.0037	2.8112	4.5001	2.5980	3.7502	4.8197	3.9980	3.9532	2.9105
H4	2.5318	2.1515	1.7858		1.8006	1.0970	4.2532	3.5246	4.2343	4.2293	3.9077	3.8810	5.1690	5.1787	4.1069	4.1150
H5	3.2051	2.1917	1.7680	1.8006		1.1016	3.8476	2.8190	3.6150	3.4742	2.5968	2.4556	3.9750	4.0642	3.0226	3.1249
C6	2.3946	1.5213	1.1033	1.0970	1.1016		3.4770	2.6190	3.2523	3.6555	2.8165	3.0799	4.2955	4.1074	3.2974	3.0467
H7	2.4595	2.1053	3.8165	4.2532	3.8476	3.4770		1.1030	2.5362	2.5004	3.0996	3.0897	2.4990	2.5017	2.1559	2.1686
C8	2.4015	1.5355	3.0037	3.5246	2.8190	2.6190	1.1030		2.1974	2.1962	2.1985	2.2017	2.1826	2.1776	1.5415	1.5353
H9	3.6746	2.8216	2.8112	4.2343	3.6150	3.2523	2.5362	2.1974		4.3653	1.7817	3.8316	3.8045	1.7759	3.5115	1.1015
H10	3.1394	2.7266	4.5001	4.2293	3.4742	3.6555	2.5004	2.1962	4.3653		3.8264	1.7836	1.7797	3.8025	1.1004	3.5057
H11	4.0713	2.8940	2.5980	3.9077	2.5968	2.8165	3.0996	2.1985	1.7817	3.8264		2.6307	3.1413	1.7740	2.8067	1.1020
H12	3.7802	2.8268	3.7502	3.8810	2.4556	3.0799	3.0897	2.2017	3.8316	1.7836	2.6307		1.7760	3.1717	1.1023	2.8156
H13	4.2101	3.4717	4.8197	5.1690	3.9750	4.2955	2.4990	2.1826	3.8045	1.7797	3.1413	1.7760		2.5901	1.1015	2.7879
H14	4.4516	3.5145	3.9980	5.1787	4.0642	4.1074	2.5017	2.1776	1.7759	3.8025	1.7740	3.1717	2.5901		2.7972	1.1015
C15	3.2869	2.5095	3.9532	4.1069	3.0226	3.2974	2.1559	1.5415	3.5115	1.1004	2.8067	1.1023	1.1015	2.7972		2.5424
C16	3.5924	2.5688	2.9105	4.1150	3.1249	3.0467	2.1686	1.5353	1.1015	3.5057	1.1020	2.8156	2.7879	1.1015	2.5424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.294	O1	C2	C8	120.788
C2	C6	H3	109.825	C2	C6	H4	109.448
C2	C6	H5	112.372	C2	C8	H7	104.669
C2	C8	C15	109.284	C2	C8	C16	113.547
H3	C6	H4	108.512	H3	C6	H5	106.617
H4	C6	H5	109.966	C6	C2	C8	117.912
H7	C8	C15	108.074	H7	C8	C16	109.477
C8	C15	H10	111.375	C8	C15	H12	111.695
C8	C15	H13	110.229	C8	C16	H9	111.843
C8	C16	H11	111.903	C8	C16	H14	110.270
H9	C16	H11	107.921	H9	C16	H14	107.447
H10	C15	H12	108.137	H10	C15	H13	107.847
H11	C16	H14	107.238	H12	C15	H13	107.390
C15	C8	C16	111.448

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

using model chemistry: PBEPBE/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	-0.266
2	C	0.317
3	H	0.243
4	H	0.243
5	H	0.233
6	C	-0.733
7	H	0.231
8	C	-0.325
9	H	0.227
10	H	0.234
11	H	0.216
12	H	0.212
13	H	0.225
14	H	0.225
15	C	-0.636
16	C	-0.646

	x	y	z	Total
	-1.848	1.564	1.201	2.702
CHELPG
AIM
ESP

	x	y	z
x	9.900	0.011	0.043
y	0.011	8.965	0.389
z	0.043	0.389	8.277

<r²>	181.627
(<r²>)^1/2	13.477

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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