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	hartrees
Energy at 0K	-270.923968
Energy at 298.15K	-270.934694
HF Energy	-270.027701
Nuclear repulsion energy	244.779221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3026	7.65
2	A	3189	2992	17.80
3	A	3182	2986	49.31
4	A	3181	2985	17.00
5	A	3179	2983	8.20
6	A	3175	2979	8.26
7	A	3126	2933	4.47
8	A	3109	2917	4.73
9	A	3101	2909	9.78
10	A	3099	2908	19.01
11	A	1882	1766	129.27
12	A	1571	1474	19.49
13	A	1567	1471	7.56
14	A	1556	1460	3.75
15	A	1551	1455	1.26
16	A	1536	1441	10.12
17	A	1529	1435	9.80
18	A	1481	1390	5.86
19	A	1460	1370	6.54
20	A	1452	1363	44.55
21	A	1404	1317	0.78
22	A	1387	1301	1.92
23	A	1315	1234	39.27
24	A	1233	1157	2.78
25	A	1179	1106	0.74
26	A	1133	1063	17.19
27	A	1058	993	1.31
28	A	1005	943	1.19
29	A	989	928	12.14
30	A	965	905	1.16
31	A	937	880	3.44
32	A	753	707	4.51
33	A	616	578	0.39
34	A	543	509	9.75
35	A	509	477	5.09
36	A	344	323	1.53
37	A	284	267	1.47
38	A	272	255	0.18
39	A	245	230	0.21
40	A	222	209	0.60
41	A	153	144	0.08
42	A	52	49	3.42

Atom	x (Å)	y (Å)	z (Å)
O1	1.593	-0.876	-0.740
C2	0.822	-0.135	-0.166
H3	1.261	1.909	0.341
H4	2.361	0.704	1.053
H5	0.717	0.949	1.719
C6	1.320	0.919	0.807
H7	-0.790	-0.841	-1.302
C8	-0.681	-0.251	-0.385
H9	-0.901	1.677	-1.386
H10	-0.829	-2.011	0.892
H11	-1.305	1.710	0.342
H12	-1.217	-0.488	1.720
H13	-2.375	-1.197	0.585
H14	-2.418	0.965	-0.813
C15	-1.309	-1.035	0.776
C16	-1.360	1.108	-0.570

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2135	3.0056	2.5094	3.1850	2.3846	2.4491	2.3856	3.6270	3.1331	4.0325	3.7548	4.1960	4.4145	3.2781	3.5618
C2	1.2135		2.1510	2.1344	2.1770	1.5178	2.0948	1.5242	2.7821	2.7135	2.8618	2.8000	3.4517	3.4827	2.4978	2.5438
H3	3.0056	2.1510		1.7801	1.7657	1.0958	3.8035	2.9944	2.7765	4.4758	2.5737	3.7128	4.7879	3.9691	3.9316	2.8881
H4	2.5094	2.1344	1.7801		1.7908	1.0908	4.2258	3.4979	4.1871	4.1913	3.8674	3.8291	5.1241	5.1366	4.0702	4.0794
H5	3.1850	2.1770	1.7657	1.7908		1.0945	3.8209	2.7971	3.5760	3.4397	2.5620	2.4086	3.9302	4.0296	2.9880	3.0953
C6	2.3846	1.5178	1.0958	1.0908	1.0945		3.4632	2.6068	3.2115	3.6340	2.7810	3.0410	4.2634	4.0739	3.2755	3.0190
H7	2.4491	2.0948	3.8035	4.2258	3.8209	3.4632		1.0951	2.5217	2.4859	3.0785	3.0723	2.4898	2.4805	2.1497	2.1582
C8	2.3856	1.5242	2.9944	3.4979	2.7971	2.6068	1.0951		2.1833	2.1790	2.1832	2.1855	2.1688	2.1631	1.5346	1.5304
H9	3.6270	2.7821	2.7765	4.1871	3.5760	3.2115	2.5217	2.1833		4.3348	1.7752	3.7993	3.7837	1.7706	3.4914	1.0951
H10	3.1331	2.7135	4.4758	4.1913	3.4397	3.6340	2.4859	2.1790	4.3348		3.7914	1.7766	1.7740	3.7803	1.0942	3.4852
H11	4.0325	2.8618	2.5737	3.8674	2.5620	2.7810	3.0785	2.1832	1.7752	3.7914		2.5960	3.1071	1.7684	2.7788	1.0951
H12	3.7548	2.8000	3.7128	3.8291	2.4086	3.0410	3.0723	2.1855	3.7993	1.7766	2.5960		1.7699	3.1582	1.0955	2.7956
H13	4.1960	3.4517	4.7879	5.1241	3.9302	4.2634	2.4898	2.1688	3.7837	1.7740	3.1071	1.7699		2.5757	1.0946	2.7709
H14	4.4145	3.4827	3.9691	5.1366	4.0296	4.0739	2.4805	2.1631	1.7706	3.7803	1.7684	3.1582	2.5757		2.7846	1.0946
C15	3.2781	2.4978	3.9316	4.0702	2.9880	3.2755	2.1497	1.5346	3.4914	1.0942	2.7788	1.0955	1.0946	2.7846		2.5307
C16	3.5618	2.5438	2.8881	4.0794	3.0953	3.0190	2.1582	1.5304	1.0951	3.4852	1.0951	2.7956	2.7709	1.0946	2.5307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.226	O1	C2	C8	120.817
C2	C6	H3	109.719	C2	C6	H4	108.705
C2	C6	H5	111.874	C2	C8	H7	105.032
C2	C8	C15	109.489	C2	C8	C16	112.773
H3	C6	H4	108.995	H3	C6	H5	107.443
H4	C6	H5	110.063	C6	C2	C8	117.949
H7	C8	C15	108.512	H7	C8	C16	109.457
C8	C15	H10	110.855	C8	C15	H12	111.296
C8	C15	H13	110.029	C8	C16	H9	111.446
C8	C16	H11	111.437	C8	C16	H14	109.875
H9	C16	H11	108.297	H9	C16	H14	107.922
H10	C15	H12	108.451	H10	C15	H13	108.280
H11	C16	H14	107.725	H12	C15	H13	107.823
C15	C8	C16	111.315

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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