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	hartrees
Energy at 0K	-49.816606
Energy at 298.15K	-49.827242
HF Energy	-48.973126
Nuclear repulsion energy	136.254954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3050	11.10
2	A	3164	3015	30.50
3	A	3161	3012	18.42
4	A	3160	3011	40.13
5	A	3155	3006	34.80
6	A	3153	3004	3.61
7	A	3105	2959	4.71
8	A	3071	2926	5.67
9	A	3059	2915	15.00
10	A	3058	2914	27.64
11	A	1716	1635	114.64
12	A	1548	1475	22.82
13	A	1545	1472	6.12
14	A	1533	1461	4.59
15	A	1524	1452	2.10
16	A	1513	1442	10.79
17	A	1504	1433	14.11
18	A	1455	1386	6.12
19	A	1433	1365	5.83
20	A	1425	1358	44.36
21	A	1370	1305	1.17
22	A	1357	1293	3.13
23	A	1286	1225	35.63
24	A	1210	1153	2.55
25	A	1152	1097	0.80
26	A	1110	1057	14.01
27	A	1033	984	0.38
28	A	983	936	0.88
29	A	965	920	14.00
30	A	943	898	0.95
31	A	920	876	5.03
32	A	735	701	3.71
33	A	595	567	0.28
34	A	526	501	6.53
35	A	493	469	5.25
36	A	335	319	1.27
37	A	276	263	0.89
38	A	274	261	0.74
39	A	244	232	0.19
40	A	206	197	0.41
41	A	149	142	0.09
42	A	61	58	3.39

Atom	x (Å)	y (Å)	z (Å)
O1	1.616	-0.898	-0.806
C2	0.838	-0.159	-0.188
H3	1.318	1.866	0.366
H4	2.403	0.628	1.049
H5	0.764	0.887	1.730
C6	1.363	0.866	0.814
H7	-0.799	-0.846	-1.319
C8	-0.673	-0.258	-0.401
H9	-0.864	1.690	-1.389
H10	-0.832	-2.016	0.893
H11	-1.265	1.717	0.343
H12	-1.211	-0.484	1.715
H13	-2.374	-1.193	0.583
H14	-2.393	1.001	-0.817
C15	-1.306	-1.036	0.772
C16	-1.332	1.123	-0.576

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2382	3.0173	2.5284	3.2163	2.4086	2.4691	2.4112	3.6317	3.1827	4.0565	3.8104	4.2350	4.4361	3.3241	3.5811
C2	1.2382		2.1536	2.1445	2.1860	1.5267	2.1046	1.5295	2.7856	2.7217	2.8674	2.8153	3.4614	3.4905	2.5081	2.5497
H3	3.0173	2.1536		1.7816	1.7676	1.0966	3.8303	3.0106	2.8059	4.4689	2.5869	3.7063	4.7994	3.9904	3.9337	2.9084
H4	2.5284	2.1445	1.7816		1.7933	1.0917	4.2461	3.5144	4.2123	4.1812	3.8899	3.8395	5.1336	5.1599	4.0749	4.1022
H5	3.2163	2.1860	1.7676	1.7933		1.0948	3.8389	2.8138	3.6086	3.4170	2.5935	2.4044	3.9357	4.0583	2.9835	3.1243
C6	2.4086	1.5267	1.0966	1.0917	1.0948		3.4860	2.6244	3.2394	3.6239	2.8021	3.0434	4.2733	4.0979	3.2782	3.0429
H7	2.4691	2.1046	3.8303	4.2461	3.8389	3.4860		1.0966	2.5375	2.5027	3.0890	3.0824	2.4932	2.4901	2.1601	2.1702
C8	2.4112	1.5295	3.0106	3.5144	2.8138	2.6244	1.0966		2.1924	2.1893	2.1914	2.1950	2.1761	2.1715	1.5442	1.5394
H9	3.6317	2.7856	2.8059	4.2123	3.6086	3.2394	2.5375	2.1924		4.3528	1.7777	3.8052	3.8050	1.7722	3.5073	1.0962
H10	3.1827	2.7217	4.4689	4.1812	3.4170	3.6239	2.5027	2.1893	4.3528		3.7980	1.7796	1.7757	3.8034	1.0953	3.5016
H11	4.0565	2.8674	2.5869	3.8899	2.5935	2.8021	3.0890	2.1914	1.7777	3.7980		2.5937	3.1231	1.7701	2.7867	1.0959
H12	3.8104	2.8153	3.7063	3.8395	2.4044	3.0434	3.0824	2.1950	3.8052	1.7796	2.5937		1.7710	3.1643	1.0963	2.8003
H13	4.2350	3.4614	4.7994	5.1336	3.9357	4.2733	2.4932	2.1761	3.8050	1.7757	3.1231	1.7710		2.6021	1.0959	2.7912
H14	4.4361	3.4905	3.9904	5.1599	4.0583	4.0979	2.4901	2.1715	1.7722	3.8034	1.7701	3.1643	2.6021		2.8033	1.0959
C15	3.3241	2.5081	3.9337	4.0749	2.9835	3.2782	2.1601	1.5442	3.5073	1.0953	2.7867	1.0963	1.0959	2.8033		2.5456
C16	3.5811	2.5497	2.9084	4.1022	3.1243	3.0429	2.1702	1.5394	1.0962	3.5016	1.0959	2.8003	2.7912	1.0959	2.5456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.825	O1	C2	C8	120.830
C2	C6	H3	109.269	C2	C6	H4	108.840
C2	C6	H5	111.945	C2	C8	H7	105.336
C2	C8	C15	109.367	C2	C8	C16	112.361
H3	C6	H4	109.004	H3	C6	H5	107.532
H4	C6	H5	110.202	C6	C2	C8	118.343
H7	C8	C15	108.579	H7	C8	C16	109.684
C8	C15	H10	110.938	C8	C15	H12	111.329
C8	C15	H13	109.856	C8	C16	H9	111.465
C8	C16	H11	111.404	C8	C16	H14	109.830
H9	C16	H11	108.381	H9	C16	H14	107.887
H10	C15	H12	108.579	H10	C15	H13	108.258
H11	C16	H14	107.732	H12	C15	H13	107.773
C15	C8	C16	111.286

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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