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	hartrees
Energy at 0K	-270.936154
Energy at 298.15K	-270.946861
HF Energy	-270.042598
Nuclear repulsion energy	244.826972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3054	7.56
2	A	3227	3022	17.49
3	A	3222	3017	36.54
4	A	3221	3017	12.44
5	A	3219	3015	21.60
6	A	3216	3011	5.94
7	A	3152	2952	5.95
8	A	3132	2934	3.92
9	A	3123	2925	11.60
10	A	3122	2924	19.70
11	A	1777	1664	89.22
12	A	1569	1470	15.15
13	A	1565	1466	6.68
14	A	1554	1455	2.52
15	A	1548	1450	1.11
16	A	1535	1437	7.86
17	A	1523	1426	8.98
18	A	1469	1376	3.15
19	A	1446	1354	3.30
20	A	1435	1344	39.11
21	A	1391	1303	1.19
22	A	1371	1284	2.53
23	A	1300	1217	41.56
24	A	1226	1148	2.92
25	A	1170	1096	0.49
26	A	1123	1052	16.23
27	A	1046	979	0.62
28	A	1000	937	1.03
29	A	977	915	13.45
30	A	959	898	1.21
31	A	933	874	4.37
32	A	746	699	4.31
33	A	605	566	0.32
34	A	533	499	6.92
35	A	499	467	5.60
36	A	339	318	1.34
37	A	282	264	1.14
38	A	275	258	0.32
39	A	246	231	0.18
40	A	219	205	0.54
41	A	152	143	0.14
42	A	54	50	2.90

Atom	x (Å)	y (Å)	z (Å)
O1	1.603	-0.886	-0.729
C2	0.819	-0.128	-0.162
H3	1.233	1.918	0.326
H4	2.357	0.742	1.029
H5	0.724	0.962	1.709
C6	1.315	0.937	0.794
H7	-0.784	-0.844	-1.295
C8	-0.680	-0.252	-0.383
H9	-0.917	1.669	-1.383
H10	-0.819	-2.008	0.891
H11	-1.320	1.698	0.337
H12	-1.208	-0.493	1.716
H13	-2.363	-1.203	0.591
H14	-2.421	0.949	-0.813
C15	-1.302	-1.038	0.776
C16	-1.369	1.098	-0.572

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2287	3.0185	2.5117	3.1827	2.3926	2.4535	2.3946	3.6475	3.1222	4.0444	3.7463	4.1916	4.4235	3.2750	3.5769
C2	1.2287		2.1441	2.1308	2.1671	1.5144	2.0898	1.5209	2.7815	2.7065	2.8568	2.7874	3.4421	3.4765	2.4912	2.5421
H3	3.0185	2.1441		1.7727	1.7573	1.0906	3.7849	2.9789	2.7581	4.4663	2.5629	3.7025	4.7693	3.9487	3.9204	2.8723
H4	2.5117	2.1308	1.7727		1.7828	1.0862	4.2170	3.4942	4.1715	4.2036	3.8622	3.8353	5.1239	5.1255	4.0768	4.0714
H5	3.1827	2.1671	1.7573	1.7828		1.0894	3.8154	2.7969	3.5715	3.4454	2.5696	2.4186	3.9326	4.0315	2.9955	3.0987
C6	2.3926	1.5144	1.0906	1.0862	1.0894		3.4556	2.6039	3.2030	3.6381	2.7807	3.0431	4.2600	4.0673	3.2784	3.0160
H7	2.4535	2.0898	3.7849	4.2170	3.8154	3.4556		1.0919	2.5179	2.4762	3.0680	3.0608	2.4854	2.4752	2.1435	2.1536
C8	2.3946	1.5209	2.9789	3.4942	2.7969	2.6039	1.0919		2.1784	2.1738	2.1751	2.1781	2.1644	2.1582	1.5326	1.5276
H9	3.6475	2.7815	2.7581	4.1715	3.5715	3.2030	2.5179	2.1784		4.3242	1.7672	3.7900	3.7730	1.7624	3.4841	1.0900
H10	3.1222	2.7065	4.4663	4.2036	3.4454	3.6381	2.4762	2.1738	4.3242		3.7806	1.7687	1.7665	3.7698	1.0893	3.4772
H11	4.0444	2.8568	2.5629	3.8622	2.5696	2.7807	3.0680	2.1751	1.7672	3.7806		2.5914	3.0934	1.7597	2.7713	1.0900
H12	3.7463	2.7874	3.7025	3.8353	2.4186	3.0431	3.0608	2.1781	3.7900	1.7687	2.5914		1.7618	3.1538	1.0906	2.7916
H13	4.1916	3.4421	4.7693	5.1239	3.9326	4.2600	2.4854	2.1644	3.7730	1.7665	3.0934	1.7618		2.5701	1.0898	2.7634
H14	4.4235	3.4765	3.9487	5.1255	4.0315	4.0673	2.4752	2.1582	1.7624	3.7698	1.7597	3.1538	2.5701		2.7798	1.0898
C15	3.2750	2.4912	3.9204	4.0768	2.9955	3.2784	2.1435	1.5326	3.4841	1.0893	2.7713	1.0906	1.0898	2.7798		2.5272
C16	3.5769	2.5421	2.8723	4.0714	3.0987	3.0160	2.1536	1.5276	1.0900	3.4772	1.0900	2.7916	2.7634	1.0898	2.5272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.082	O1	C2	C8	120.754
C2	C6	H3	109.710	C2	C6	H4	108.924
C2	C6	H5	111.624	C2	C8	H7	105.041
C2	C8	C15	109.346	C2	C8	C16	113.000
H3	C6	H4	109.051	H3	C6	H5	107.430
H4	C6	H5	110.063	C6	C2	C8	118.155
H7	C8	C15	108.352	H7	C8	C16	109.476
C8	C15	H10	110.886	C8	C15	H12	111.151
C8	C15	H13	110.109	C8	C16	H9	111.559
C8	C16	H11	111.294	C8	C16	H14	109.962
H9	C16	H11	108.310	H9	C16	H14	107.906
H10	C15	H12	108.466	H10	C15	H13	108.320
H11	C16	H14	107.665	H12	C15	H13	107.805
C15	C8	C16	111.347

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

using model chemistry: MP2/6-31G**

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

using model chemistry: MP2/6-31G**

States and conformations

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