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	hartrees
Energy at 0K	-267.016917
Energy at 298.15K	-267.027289
HF Energy	-266.677717
Nuclear repulsion energy	234.281033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3166	2.32
2	A	3558	3163	3.68
3	A	3554	3159	2.51
4	A	3553	3158	2.87
5	A	3509	3119	4.03
6	A	3412	3033	4.03
7	A	3396	3019	5.11
8	A	3377	3002	2.91
9	A	3376	3001	2.48
10	A	3274	2910	45.99
11	A	1765	1569	23.00
12	A	1744	1550	0.42
13	A	1739	1546	1.00
14	A	1732	1540	0.95
15	A	1730	1537	1.13
16	A	1717	1526	0.24
17	A	1625	1444	0.21
18	A	1620	1440	0.37
19	A	1566	1392	6.75
20	A	1534	1363	5.75
21	A	1491	1325	14.80
22	A	1452	1291	1.76
23	A	1430	1271	5.73
24	A	1329	1182	1.01
25	A	1279	1137	3.99
26	A	1219	1083	2.78
27	A	1160	1031	0.75
28	A	1123	998	4.17
29	A	1084	964	3.67
30	A	1004	892	7.64
31	A	951	845	2.06
32	A	865	769	2.49
33	A	839	746	2.03
34	A	675	600	6.15
35	A	424	377	0.41
36	A	396	352	0.20
37	A	276	246	0.87
38	A	260	231	0.54
39	A	222	197	0.80
40	A	188	167	0.20
41	A	88	78	0.23
42	A	66	59	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.414	-0.726	0.220
C2	-0.070	0.068	0.418
C3	1.088	-0.689	-0.328
C4	2.508	-0.145	0.018
C5	-0.233	1.547	-0.052
O6	-2.476	-0.238	-0.255
H7	-1.348	-1.802	0.544
H8	0.156	0.054	1.506
H9	1.041	-1.762	-0.057
H10	0.924	-0.621	-1.421
H11	3.281	-0.746	-0.491
H12	2.624	0.903	-0.303
H13	2.691	-0.196	1.105
H14	-0.412	1.591	-1.139
H15	-1.093	2.018	0.455
H16	0.670	2.138	0.177

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5735	2.5616	3.9700	2.5763	1.2611	1.1257	2.1741	2.6790	2.8581	4.7487	4.3853	4.2325	2.8675	2.7721	3.5418
C2	1.5735		1.5714	2.6173	1.5612	2.5168	2.2682	1.1107	2.1921	2.2006	3.5659	2.9109	2.8570	2.2059	2.2022	2.2115
C3	2.5616	1.5714		1.5595	2.6119	3.5925	2.8167	2.1868	1.1074	1.1071	2.1998	2.2124	2.2058	2.8477	3.5628	2.9018
C4	3.9700	2.6173	1.5595		3.2219	4.9918	4.2298	2.7898	2.1842	2.1923	1.1035	1.1026	1.1035	3.5892	4.2227	2.9351
C5	2.5763	1.5612	2.6119	3.2219		2.8740	3.5801	2.1923	3.5457	2.8131	4.2188	2.9388	3.5953	1.1033	1.1033	1.1025
O6	1.2611	2.5168	3.5925	4.9918	2.8740		2.0868	3.1800	3.8374	3.6137	5.7836	5.2255	5.3426	2.8960	2.7397	3.9655
H7	1.1257	2.2682	2.8167	4.2298	3.5801	2.0868		2.5754	2.4639	3.2275	4.8596	4.8797	4.3825	3.9020	3.8290	4.4415
H8	2.1741	1.1107	2.1868	2.7898	2.1923	3.1800	2.5754		2.5535	3.0997	3.7934	3.1749	2.5782	3.1117	2.5529	2.5237
H9	2.6790	2.1921	1.1074	2.1842	3.5457	3.8374	2.4639	2.5535		1.7819	2.4976	3.1093	2.5538	3.8115	4.3699	3.9239
H10	2.8581	2.2006	1.1071	2.1923	2.8131	3.6137	3.2275	3.0997	1.7819		2.5371	2.5421	3.1116	2.5998	3.8140	3.1982
H11	4.7487	3.5659	2.1998	1.1035	4.2188	5.7836	4.8596	3.7934	2.4976	2.5371		1.7854	1.7881	4.4185	5.2592	3.9471
H12	4.3853	2.9109	2.2124	1.1026	2.9388	5.2255	4.8797	3.1749	3.1093	2.5421	1.7854		1.7879	3.2231	3.9530	2.3604
H13	4.2325	2.8570	2.2058	1.1035	3.5953	5.3426	4.3825	2.5782	2.5538	3.1116	1.7881	1.7879		4.2264	4.4314	3.2238
H14	2.8675	2.2059	2.8477	3.5892	1.1033	2.8960	3.9020	3.1117	3.8115	2.5998	4.4185	3.2231	4.2264		1.7854	1.7897
H15	2.7721	2.2022	3.5628	4.2227	1.1033	2.7397	3.8290	2.5529	4.3699	3.8140	5.2592	3.9530	4.4314	1.7854		1.7882
H16	3.5418	2.2115	2.9018	2.9351	1.1025	3.9655	4.4415	2.5237	3.9239	3.1982	3.9471	2.3604	3.2238	1.7897	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.082	C1	C2	C5	110.542
C1	C2	H8	106.920	C2	C1	O6	124.859
C2	C1	H7	113.312	C2	C3	C4	113.425
C2	C3	H9	108.588	C2	C3	H10	109.259
C2	C5	H14	110.585	C2	C5	H15	110.298
C2	C5	H16	111.069	C3	C2	C5	112.975
C3	C2	H8	108.005	C3	C4	H11	110.220
C3	C4	H12	111.259	C3	C4	H13	110.687
C4	C3	H9	108.790	C4	C3	H10	109.427
C5	C2	H8	109.105	O6	C1	H7	121.829
H9	C3	H10	107.158	H11	C4	H12	108.057
H11	C4	H13	108.234	H12	C4	H13	108.284
H14	C5	H15	108.018	H14	C5	H16	108.456
H15	C5	H16	108.322

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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

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