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	hartrees
Energy at 0K	-269.107624
Energy at 298.15K	-269.118334
HF Energy	-268.521665
Nuclear repulsion energy	242.181527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3036	9.39
2	A	3165	3011	13.91
3	A	3162	3008	35.08
4	A	3157	3003	22.15
5	A	3155	3001	18.40
6	A	3152	2999	5.86
7	A	3108	2957	2.96
8	A	3093	2943	2.43
9	A	3081	2930	9.87
10	A	3080	2930	16.92
11	A	1650	1569	31.10
12	A	1608	1530	17.73
13	A	1607	1529	5.40
14	A	1598	1520	2.60
15	A	1591	1514	2.16
16	A	1579	1502	11.35
17	A	1561	1485	17.57
18	A	1498	1425	5.35
19	A	1478	1406	5.63
20	A	1459	1388	30.93
21	A	1408	1340	0.70
22	A	1372	1305	1.52
23	A	1271	1209	37.49
24	A	1239	1179	4.10
25	A	1159	1102	1.05
26	A	1132	1077	24.86
27	A	1063	1011	2.89
28	A	1010	961	0.08
29	A	984	936	1.46
30	A	956	909	29.69
31	A	895	852	6.77
32	A	702	668	3.67
33	A	618	588	0.24
34	A	523	498	3.90
35	A	489	466	5.19
36	A	341	324	1.73
37	A	287	273	1.24
38	A	275	262	0.10
39	A	259	247	0.03
40	A	223	212	0.20
41	A	146	139	0.07
42	A	57	54	1.99

Atom	x (Å)	y (Å)	z (Å)
O1	-1.670	-0.818	-0.788
C2	-0.834	-0.125	-0.160
H3	-0.687	0.801	1.812
H4	-2.330	0.749	1.100
H5	-1.125	1.920	0.505
C6	-1.269	0.904	0.891
H7	0.764	-0.899	-1.295
C8	0.675	-0.277	-0.396
H9	0.841	-1.999	0.955
H10	0.897	1.630	-1.460
H11	1.245	-0.438	1.716
H12	1.321	1.706	0.269
H13	2.424	0.925	-0.882
H14	2.390	-1.201	0.591
C15	1.369	1.087	-0.633
C16	1.328	-1.030	0.798

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2541	3.2163	2.5406	3.0760	2.4377	2.4874	2.4384	3.2768	3.6102	3.8621	4.0540	4.4503	4.3048	3.5903	3.3982
C2	1.2541		2.1836	2.1429	2.1702	1.5339	2.1064	1.5345	2.7488	2.7870	2.8180	2.8605	3.4980	3.4803	2.5588	2.5314
H3	3.2163	2.1836		1.7914	1.7754	1.0943	3.8265	2.8087	3.3016	3.7287	2.2970	2.6892	4.1171	3.8682	3.2075	2.9045
H4	2.5406	2.1429	1.7914		1.7822	1.0928	4.2452	3.5100	4.1977	4.2128	3.8173	3.8651	5.1537	5.1321	4.0993	4.0784
H5	3.0760	2.1702	1.7754	1.7822		1.0961	3.8408	2.9797	4.4067	2.8350	3.5559	2.4673	3.9384	4.7013	2.8656	3.8474
C6	2.4377	1.5339	1.0943	1.0928	1.0961		3.4866	2.6129	3.5882	3.2782	2.9667	2.7818	4.0963	4.2314	3.0521	3.2385
H7	2.4874	2.1064	3.8265	4.2452	3.8408	3.4866		1.0966	2.5055	2.5377	3.0836	3.0889	2.5002	2.5080	2.1791	2.1713
C8	2.4384	1.5345	2.8087	3.5100	2.9797	2.6129	1.0966		2.1944	2.1954	2.1932	2.1892	2.1771	2.1834	1.5493	1.5549
H9	3.2768	2.7488	3.3016	4.1977	4.4067	3.5882	2.5055	2.1944		4.3594	1.7828	3.7980	3.7987	1.7801	3.5108	1.0955
H10	3.6102	2.7870	3.7287	4.2128	2.8350	3.2782	2.5377	2.1954	4.3594		3.8059	1.7823	1.7780	3.8012	1.0959	3.5157
H11	3.8621	2.8180	2.2970	3.8173	3.5559	2.9667	3.0836	2.1932	1.7828	3.8059		2.5874	3.1618	1.7771	2.8036	1.0954
H12	4.0540	2.8605	2.6892	3.8651	2.4673	2.7818	3.0889	2.1892	3.7980	1.7823	2.5874		1.7754	3.1139	1.0953	2.7866
H13	4.4503	3.4980	4.1171	5.1537	3.9384	4.0963	2.5002	2.1771	3.7987	1.7780	3.1618	1.7754		2.5868	1.0957	2.8012
H14	4.3048	3.4803	3.8682	5.1321	4.7013	4.2314	2.5080	2.1834	1.7801	3.8012	1.7771	3.1139	2.5868		2.7887	1.0956
C15	3.5903	2.5588	3.2075	4.0993	2.8656	3.0521	2.1791	1.5493	3.5108	1.0959	2.8036	1.0953	1.0957	2.7887		2.5560
C16	3.3982	2.5314	2.9045	4.0784	3.8474	3.2385	2.1713	1.5549	1.0955	3.5157	1.0954	2.7866	2.8012	1.0956	2.5560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.612	O1	C2	C8	121.625
C2	C6	H3	111.266	C2	C6	H4	108.158
C2	C6	H5	110.097	C2	C8	H7	105.156
C2	C8	C15	112.149	C2	C8	C16	110.048
H3	C6	H4	109.989	H3	C6	H5	108.294
H4	C6	H5	109.014	C6	C2	C8	116.760
H7	C8	C15	109.708	H7	C8	C16	108.720
C8	C15	H10	111.031	C8	C15	H12	110.578
C8	C15	H13	109.607	C8	C16	H9	110.586
C8	C16	H11	110.498	C8	C16	H14	109.713
H9	C16	H11	108.923	H9	C16	H14	108.664
H10	C15	H12	108.855	H10	C15	H13	108.440
H11	C16	H14	108.405	H12	C15	H13	108.258
C15	C8	C16	110.858

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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