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	hartrees
Energy at 0K	-270.497550
Energy at 298.15K	-270.508157
HF Energy	-269.928839
Nuclear repulsion energy	235.027322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3031	26.87
2	A	3132	3023	36.08
3	A	3128	3020	52.44
4	A	3118	3009	44.73
5	A	3073	2967	26.11
6	A	3031	2925	19.99
7	A	3020	2915	22.99
8	A	3015	2911	51.12
9	A	3006	2902	28.38
10	A	2957	2854	101.89
11	A	1584	1529	77.19
12	A	1551	1498	3.69
13	A	1541	1488	12.01
14	A	1535	1482	10.86
15	A	1534	1481	3.60
16	A	1519	1466	0.44
17	A	1463	1412	9.45
18	A	1454	1404	9.16
19	A	1427	1378	0.67
20	A	1406	1357	2.82
21	A	1367	1320	1.29
22	A	1333	1287	3.25
23	A	1308	1263	0.60
24	A	1229	1186	0.92
25	A	1171	1130	2.47
26	A	1128	1089	4.41
27	A	1056	1019	0.50
28	A	1034	998	9.72
29	A	1000	965	12.69
30	A	928	895	3.87
31	A	908	876	16.53
32	A	808	780	4.53
33	A	772	745	3.67
34	A	652	629	8.30
35	A	407	393	0.96
36	A	379	366	0.81
37	A	290	280	4.40
38	A	252	244	2.17
39	A	223	215	2.41
40	A	177	171	0.34
41	A	81	78	5.42
42	A	68	65	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.393	-0.712	0.232
C2	-0.083	0.073	0.417
C3	1.071	-0.708	-0.314
C4	2.491	-0.144	0.005
C5	-0.219	1.552	-0.048
O6	-2.460	-0.241	-0.270
H7	-1.358	-1.776	0.563
H8	0.144	0.045	1.507
H9	1.032	-1.774	-0.011
H10	0.887	-0.667	-1.407
H11	3.270	-0.768	-0.469
H12	2.607	0.887	-0.370
H13	2.670	-0.139	1.097
H14	-0.365	1.599	-1.143
H15	-1.092	2.031	0.427
H16	0.685	2.126	0.217

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5385	2.5239	3.9322	2.5655	1.2695	1.1149	2.1357	2.6582	2.8080	4.7160	4.3499	4.1932	2.8789	2.7670	3.5179
C2	1.5385		1.5735	2.6160	1.5564	2.4938	2.2502	1.1132	2.1992	2.1943	3.5688	2.9189	2.8431	2.2004	2.2032	2.2017
C3	2.5239	1.5735		1.5610	2.6152	3.5618	2.7946	2.1776	1.1095	1.1087	2.2055	2.2149	2.2069	2.8403	3.5678	2.9091
C4	3.9322	2.6160	1.5610		3.1973	4.9596	4.2175	2.7929	2.1881	2.2002	1.1050	1.1034	1.1061	3.5369	4.2128	2.9091
C5	2.5655	1.5564	2.6152	3.1973		2.8780	3.5698	2.1954	3.5533	2.8268	4.2110	2.9209	3.5372	1.1050	1.1035	1.1033
O6	1.2695	2.4938	3.5618	4.9596	2.8780		2.0655	3.1649	3.8221	3.5602	5.7577	5.1918	5.3093	2.9218	2.7422	3.9659
H7	1.1149	2.2502	2.7946	4.2175	3.5698	2.0655		2.5415	2.4572	3.1858	4.8474	4.8664	4.3798	3.9099	3.8191	4.4182
H8	2.1357	1.1132	2.1776	2.7929	2.1954	3.1649	2.5415		2.5297	3.0900	3.7865	3.2094	2.5654	3.1133	2.5765	2.5079
H9	2.6582	2.1992	1.1095	2.1881	3.5533	3.8221	2.4572	2.5297		1.7877	2.4966	3.1134	2.5660	3.8220	4.3797	3.9225
H10	2.8080	2.1943	1.1087	2.2002	2.8268	3.5602	3.1858	3.0900	1.7877		2.5634	2.5393	3.1185	2.6019	3.8156	3.2372
H11	4.7160	3.5688	2.2055	1.1050	4.2110	5.7577	4.8474	3.7865	2.4966	2.5634		1.7858	1.7910	4.3895	5.2598	3.9411
H12	4.3499	2.9189	2.2149	1.1034	2.9209	5.1918	4.8664	3.2094	3.1134	2.5393	1.7858		1.7912	3.1516	3.9529	2.3612
H13	4.1932	2.8431	2.2069	1.1061	3.5372	5.3093	4.3798	2.5654	2.5660	3.1185	1.7910	1.7912		4.1520	4.3937	3.1376
H14	2.8789	2.2004	2.8403	3.5369	1.1050	2.9218	3.9099	3.1133	3.8220	2.6019	4.3895	3.1516	4.1520		1.7833	1.7963
H15	2.7670	2.2032	3.5678	4.2128	1.1035	2.7422	3.8191	2.5765	4.3797	3.8156	5.2598	3.9529	4.3937	1.7833		1.7914
H16	3.5179	2.2017	2.9091	2.9091	1.1033	3.9659	4.4182	2.5079	3.9225	3.2372	3.9411	2.3612	3.1376	1.7963	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.389	C1	C2	C5	111.984
C1	C2	H8	106.191	C2	C1	O6	125.008
C2	C1	H7	115.068	C2	C3	C4	113.146
C2	C3	H9	108.874	C2	C3	H10	108.547
C2	C5	H14	110.388	C2	C5	H15	110.693
C2	C5	H16	110.590	C3	C2	C5	113.346
C3	C2	H8	107.044	C3	C4	H11	110.474
C3	C4	H12	111.303	C3	C4	H13	110.515
C4	C3	H9	108.867	C4	C3	H10	109.845
C5	C2	H8	109.527	O6	C1	H7	119.919
H9	C3	H10	107.398	H11	C4	H12	107.929
H11	C4	H13	108.193	H12	C4	H13	108.322
H14	C5	H15	107.692	H14	C5	H16	108.863
H15	C5	H16	108.534

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

using model chemistry: MP2/SDD

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-methylbutyraldehyde)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)