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	hartrees
Energy at 0K	-271.078039
Energy at 298.15K	-271.088770
HF Energy	-270.082159
Nuclear repulsion energy	244.987993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3037	8.32
2	A	3173	3005	24.32
3	A	3170	3002	16.55
4	A	3169	3001	25.41
5	A	3164	2997	30.55
6	A	3162	2995	2.37
7	A	3110	2945	4.70
8	A	3087	2923	3.84
9	A	3076	2913	12.20
10	A	3075	2912	22.51
11	A	1771	1677	106.47
12	A	1551	1469	28.01
13	A	1547	1465	7.59
14	A	1534	1453	5.29
15	A	1526	1446	1.89
16	A	1514	1433	12.58
17	A	1503	1423	13.97
18	A	1456	1379	8.98
19	A	1434	1358	9.58
20	A	1423	1347	53.24
21	A	1376	1303	0.72
22	A	1359	1287	2.25
23	A	1291	1223	35.77
24	A	1215	1151	2.40
25	A	1162	1101	0.58
26	A	1116	1057	18.50
27	A	1041	986	0.88
28	A	992	940	1.25
29	A	969	918	15.46
30	A	952	902	1.79
31	A	929	880	5.54
32	A	744	705	4.91
33	A	605	573	0.28
34	A	536	508	7.43
35	A	501	474	4.30
36	A	341	323	1.31
37	A	283	268	1.12
38	A	280	265	0.33
39	A	246	233	0.13
40	A	218	207	0.41
41	A	158	150	0.13
42	A	59	56	2.93

Atom	x (Å)	y (Å)	z (Å)
O1	1.597	-0.882	-0.730
C2	0.820	-0.131	-0.164
H3	1.233	1.918	0.326
H4	2.357	0.739	1.032
H5	0.721	0.963	1.714
C6	1.312	0.933	0.795
H7	-0.786	-0.844	-1.300
C8	-0.680	-0.251	-0.386
H9	-0.912	1.678	-1.378
H10	-0.810	-2.012	0.891
H11	-1.320	1.700	0.346
H12	-1.210	-0.495	1.718
H13	-2.360	-1.214	0.589
H14	-2.421	0.956	-0.814
C15	-1.297	-1.040	0.775
C16	-1.366	1.101	-0.568

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2191	3.0142	2.5118	3.1841	2.3876	2.4506	2.3875	3.6427	3.1139	4.0410	3.7446	4.1844	4.4194	3.2654	3.5689
C2	1.2191		2.1473	2.1336	2.1756	1.5152	2.0923	1.5212	2.7834	2.7031	2.8625	2.7928	3.4432	3.4800	2.4882	2.5418
H3	3.0142	2.1473		1.7755	1.7607	1.0938	3.7882	2.9789	2.7501	4.4649	2.5627	3.7055	4.7741	3.9470	3.9186	2.8674
H4	2.5118	2.1336	1.7755		1.7867	1.0894	4.2222	3.4954	4.1689	4.1975	3.8624	3.8368	5.1252	5.1273	4.0728	4.0687
H5	3.1841	2.1756	1.7607	1.7867		1.0923	3.8234	2.8007	3.5687	3.4449	2.5652	2.4195	3.9366	4.0323	2.9944	3.0949
C6	2.3876	1.5152	1.0938	1.0894	1.0923		3.4570	2.6012	3.1976	3.6309	2.7781	3.0418	4.2589	4.0652	3.2714	3.0096
H7	2.4506	2.0923	3.7882	4.2222	3.8234	3.4570		1.0949	2.5265	2.4830	3.0766	3.0683	2.4871	2.4802	2.1459	2.1579
C8	2.3875	1.5212	2.9789	3.4954	2.8007	2.6012	1.0949		2.1822	2.1781	2.1799	2.1834	2.1679	2.1618	1.5328	1.5275
H9	3.6427	2.7834	2.7501	4.1689	3.5687	3.1976	2.5265	2.1822		4.3327	1.7714	3.7946	3.7857	1.7656	3.4889	1.0933
H10	3.1139	2.7031	4.4649	4.1975	3.4449	3.6309	2.4830	2.1781	4.3327		3.7856	1.7733	1.7693	3.7826	1.0925	3.4822
H11	4.0410	2.8625	2.5627	3.8624	2.5652	2.7781	3.0766	2.1799	1.7714	3.7856		2.5910	3.1034	1.7633	2.7736	1.0931
H12	3.7446	2.7928	3.7055	3.8368	2.4195	3.0418	3.0683	2.1834	3.7946	1.7733	2.5910		1.7650	3.1597	1.0936	2.7926
H13	4.1844	3.4432	4.7741	5.1252	3.9366	4.2589	2.4871	2.1679	3.7857	1.7693	3.1034	1.7650		2.5847	1.0932	2.7725
H14	4.4194	3.4800	3.9470	5.1273	4.0323	4.0652	2.4802	2.1618	1.7656	3.7826	1.7633	3.1597	2.5847		2.7879	1.0932
C15	3.2654	2.4882	3.9186	4.0728	2.9944	3.2714	2.1459	1.5328	3.4889	1.0925	2.7736	1.0936	1.0932	2.7879		2.5284
C16	3.5689	2.5418	2.8674	4.0687	3.0949	3.0096	2.1579	1.5275	1.0933	3.4822	1.0931	2.7926	2.7725	1.0932	2.5284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.286	O1	C2	C8	120.820
C2	C6	H3	109.717	C2	C6	H4	108.908
C2	C6	H5	112.078	C2	C8	H7	105.049
C2	C8	C15	109.122	C2	C8	C16	112.967
H3	C6	H4	108.833	H3	C6	H5	107.292
H4	C6	H5	109.956	C6	C2	C8	117.887
H7	C8	C15	108.353	H7	C8	C16	109.645
C8	C15	H10	111.020	C8	C15	H12	111.382
C8	C15	H13	110.170	C8	C16	H9	111.668
C8	C16	H11	111.500	C8	C16	H14	110.049
H9	C16	H11	108.229	H9	C16	H14	107.705
H10	C15	H12	108.423	H10	C15	H13	108.086
H11	C16	H14	107.522	H12	C15	H13	107.633
C15	C8	C16	111.423

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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