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	hartrees
Energy at 0K	-49.743040
Energy at 298.15K	-49.753665
HF Energy	-48.956343
Nuclear repulsion energy	135.565380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3055	13.94
2	A	3186	3025	32.20
3	A	3184	3022	24.24
4	A	3181	3020	44.62
5	A	3177	3016	34.72
6	A	3175	3015	8.01
7	A	3138	2979	5.10
8	A	3091	2935	7.63
9	A	3079	2923	23.21
10	A	3078	2922	24.88
11	A	1748	1659	123.19
12	A	1538	1460	26.50
13	A	1535	1457	5.91
14	A	1523	1446	3.91
15	A	1515	1439	1.57
16	A	1504	1428	10.99
17	A	1491	1415	12.97
18	A	1451	1377	6.59
19	A	1432	1359	5.47
20	A	1426	1354	43.32
21	A	1374	1305	0.94
22	A	1358	1289	1.45
23	A	1295	1230	34.43
24	A	1209	1148	3.34
25	A	1161	1102	0.84
26	A	1115	1059	20.31
27	A	1037	984	0.76
28	A	991	940	1.44
29	A	975	925	12.59
30	A	949	901	1.82
31	A	925	878	4.68
32	A	741	703	4.41
33	A	599	568	0.33
34	A	523	496	7.08
35	A	489	464	4.62
36	A	332	315	1.48
37	A	280	266	1.33
38	A	275	261	0.21
39	A	237	225	0.13
40	A	218	207	0.59
41	A	156	148	0.03
42	A	57	55	3.39

Atom	x (Å)	y (Å)	z (Å)
O1	1.618	-0.940	-0.770
C2	0.842	-0.160	-0.190
H3	1.314	1.901	0.295
H4	2.426	0.686	1.013
H5	0.773	0.950	1.701
C6	1.373	0.908	0.776
H7	-0.805	-0.842	-1.329
C8	-0.675	-0.255	-0.403
H9	-0.889	1.707	-1.385
H10	-0.826	-2.043	0.872
H11	-1.279	1.721	0.365
H12	-1.188	-0.508	1.728
H13	-2.381	-1.199	0.591
H14	-2.419	0.992	-0.799
C15	-1.300	-1.051	0.772
C16	-1.348	1.127	-0.564

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2439	3.0495	2.5447	3.2238	2.4221	2.4887	2.4213	3.6976	3.1445	4.0947	3.7818	4.2320	4.4762	3.3029	3.6213
C2	1.2439		2.1690	2.1613	2.1942	1.5351	2.1156	1.5349	2.8122	2.7312	2.8891	2.8148	3.4751	3.5120	2.5124	2.5674
H3	3.0495	2.1690		1.7973	1.7819	1.1049	3.8279	3.0151	2.7766	4.5243	2.6002	3.7570	4.8315	3.9946	3.9721	2.9017
H4	2.5447	2.1613	1.7973		1.8092	1.1015	4.2731	3.5361	4.2167	4.2473	3.9013	3.8719	5.1796	5.1819	4.1180	4.1136
H5	3.2238	2.1942	1.7819	1.8092		1.1036	3.8584	2.8243	3.5862	3.4932	2.5681	2.4435	3.9742	4.0553	3.0277	3.1083
C6	2.4221	1.5351	1.1049	1.1015	1.1036		3.4988	2.6341	3.2287	3.6820	2.8048	3.0775	4.3086	4.1074	3.3149	3.0410
H7	2.4887	2.1156	3.8279	4.2731	3.8584	3.4988		1.1046	2.5516	2.5079	3.1092	3.0998	2.5098	2.5008	2.1694	2.1818
C8	2.4213	1.5349	3.0151	3.5361	2.8243	2.6341	1.1046		2.2049	2.2012	2.2047	2.2065	2.1880	2.1808	1.5510	1.5459
H9	3.6976	2.8122	2.7766	4.2167	3.5862	3.2287	2.5516	2.2049		4.3777	1.7926	3.8326	3.8178	1.7879	3.5258	1.1051
H10	3.1445	2.7312	4.5243	4.2473	3.4932	3.6820	2.5079	2.2012	4.3777		3.8254	1.7947	1.7912	3.8139	1.1041	3.5194
H11	4.0947	2.8891	2.6002	3.9013	2.5681	2.8048	3.1092	2.2047	1.7926	3.8254		2.6148	3.1289	1.7846	2.8023	1.1044
H12	3.7818	2.8148	3.7570	3.8719	2.4435	3.0775	3.0998	2.2065	3.8326	1.7947	2.6148		1.7869	3.1867	1.1055	2.8202
H13	4.2320	3.4751	4.8315	5.1796	3.9742	4.3086	2.5098	2.1880	3.8178	1.7912	3.1289	1.7869		2.5953	1.1050	2.7948
H14	4.4762	3.5120	3.9946	5.1819	4.0553	4.1074	2.5008	2.1808	1.7879	3.8139	1.7846	3.1867	2.5953		2.8101	1.1052
C15	3.3029	2.5124	3.9721	4.1180	3.0277	3.3149	2.1694	1.5510	3.5258	1.1041	2.8023	1.1055	1.1050	2.8101		2.5559
C16	3.6213	2.5674	2.9017	4.1136	3.1083	3.0410	2.1818	1.5459	1.1051	3.5194	1.1044	2.8202	2.7948	1.1052	2.5559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.925	O1	C2	C8	120.877
C2	C6	H3	109.410	C2	C6	H4	109.004
C2	C6	H5	111.461	C2	C8	H7	105.386
C2	C8	C15	109.010	C2	C8	C16	112.893
H3	C6	H4	109.089	H3	C6	H5	107.578
H4	C6	H5	110.258	C6	C2	C8	118.189
H7	C8	C15	108.381	H7	C8	C16	109.679
C8	C15	H10	110.882	C8	C15	H12	111.218
C8	C15	H13	109.797	C8	C16	H9	111.469
C8	C16	H11	111.495	C8	C16	H14	109.578
H9	C16	H11	108.450	H9	C16	H14	107.978
H10	C15	H12	108.626	H10	C15	H13	108.350
H11	C16	H14	107.736	H12	C15	H13	107.871
C15	C8	C16	111.243

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

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

using model chemistry: MP2/CEP-31G*

States and conformations

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