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	hartrees
Energy at 0K	-270.541320
Energy at 298.15K	-270.552073
HF Energy	-269.893026
Nuclear repulsion energy	236.342788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2992	21.47
2	A	3095	2983	29.38
3	A	3088	2975	42.18
4	A	3077	2965	40.35
5	A	3025	2915	22.96
6	A	3022	2912	16.57
7	A	3007	2898	21.36
8	A	2986	2877	38.36
9	A	2954	2847	29.09
10	A	2931	2824	77.86
11	A	1667	1607	83.66
12	A	1560	1503	3.40
13	A	1555	1498	9.54
14	A	1549	1493	4.03
15	A	1546	1490	6.45
16	A	1539	1483	0.85
17	A	1475	1421	5.85
18	A	1467	1414	6.58
19	A	1441	1388	2.47
20	A	1415	1363	3.35
21	A	1380	1330	1.13
22	A	1347	1298	1.97
23	A	1324	1276	0.29
24	A	1235	1190	1.11
25	A	1180	1138	3.98
26	A	1144	1103	3.73
27	A	1060	1022	0.70
28	A	1038	1000	7.65
29	A	1008	972	8.88
30	A	942	908	1.27
31	A	916	883	15.30
32	A	810	781	4.12
33	A	783	755	3.84
34	A	658	634	8.51
35	A	413	398	0.65
36	A	394	380	0.86
37	A	300	290	5.78
38	A	260	250	1.54
39	A	231	223	2.27
40	A	196	189	0.47
41	A	90	87	2.64
42	A	70	68	5.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.381	-0.723	0.202
C2	-0.084	0.064	0.396
C3	1.083	-0.689	-0.318
C4	2.487	-0.132	0.026
C5	-0.241	1.536	-0.056
O6	-2.453	-0.237	-0.228
H7	-1.331	-1.801	0.470
H8	0.129	0.040	1.487
H9	1.041	-1.760	-0.039
H10	0.917	-0.639	-1.411
H11	3.273	-0.736	-0.459
H12	2.603	0.909	-0.315
H13	2.660	-0.158	1.116
H14	-0.403	1.586	-1.146
H15	-1.110	2.003	0.432
H16	0.658	2.121	0.193

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5296	2.5186	3.9171	2.5433	1.2533	1.1118	2.1244	2.6457	2.8088	4.7005	4.3365	4.1812	2.8471	2.7487	3.4997
C2	1.5296		1.5622	2.6054	1.5471	2.4686	2.2448	1.1116	2.1870	2.1826	3.5553	2.9054	2.8455	2.1900	2.1930	2.1961
C3	2.5186	1.5622		1.5492	2.6020	3.5664	2.7722	2.1680	1.1072	1.1066	2.1947	2.2058	2.1967	2.8410	3.5520	2.8880
C4	3.9171	2.6054	1.5492		3.1985	4.9483	4.1905	2.7796	2.1780	2.1880	1.1028	1.1020	1.1042	3.5610	4.2025	2.9074
C5	2.5433	1.5471	2.6020	3.1985		2.8406	3.5493	2.1807	3.5359	2.8117	4.2030	2.9235	3.5575	1.1030	1.1009	1.1013
O6	1.2533	2.4686	3.5664	4.9483	2.8406		2.0474	3.1122	3.8165	3.5946	5.7524	5.1857	5.2874	2.8935	2.6941	3.9270
H7	1.1118	2.2448	2.7722	4.1905	3.5493	2.0474		2.5599	2.4265	3.1531	4.8158	4.8414	4.3637	3.8659	3.8099	4.4063
H8	2.1244	1.1116	2.1680	2.7796	2.1807	3.1122	2.5599		2.5295	3.0791	3.7778	3.1820	2.5655	3.0995	2.5492	2.5072
H9	2.6457	2.1870	1.1072	2.1780	3.5359	3.8165	2.4265	2.5295		1.7758	2.4909	3.1047	2.5533	3.8088	4.3592	3.9068
H10	2.8088	2.1826	1.1066	2.1880	2.8117	3.5946	3.1531	3.0791	1.7758		2.5427	2.5382	3.1074	2.6011	3.8059	3.2034
H11	4.7005	3.5553	2.1947	1.1028	4.2030	5.7524	4.8158	3.7778	2.4909	2.5427		1.7819	1.7863	4.4017	5.2439	3.9275
H12	4.3365	2.9054	2.2058	1.1020	2.9235	5.1857	4.8414	3.1820	3.1047	2.5382	1.7819		1.7862	3.1916	3.9420	2.3476
H13	4.1812	2.8455	2.1967	1.1042	3.5575	5.2874	4.3637	2.5655	2.5533	3.1074	1.7863	1.7862		4.1882	4.3982	3.1708
H14	2.8471	2.1900	2.8410	3.5610	1.1030	2.8935	3.8659	3.0995	3.8088	2.6011	4.4017	3.1916	4.1882		1.7788	1.7905
H15	2.7487	2.1930	3.5520	4.2025	1.1009	2.6941	3.8099	2.5492	4.3592	3.8059	5.2439	3.9420	4.3982	1.7788		1.7878
H16	3.4997	2.1961	2.8880	2.9074	1.1013	3.9270	4.4063	2.5072	3.9068	3.2034	3.9275	2.3476	3.1708	1.7905	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.090	C1	C2	C5	111.508
C1	C2	H8	106.004	C2	C1	O6	124.717
C2	C1	H7	115.487	C2	C3	C4	113.721
C2	C3	H9	108.831	C2	C3	H10	108.528
C2	C5	H14	110.335	C2	C5	H15	110.690
C2	C5	H16	110.910	C3	C2	C5	113.611
C3	C2	H8	107.146	C3	C4	H11	110.565
C3	C4	H12	111.493	C3	C4	H13	110.637
C4	C3	H9	109.015	C4	C3	H10	109.826
C5	C2	H8	109.112	O6	C1	H7	119.796
H9	C3	H10	106.679	H11	C4	H12	107.836
H11	C4	H13	108.065	H12	C4	H13	108.119
H14	C5	H15	107.632	H14	C5	H16	108.636
H15	C5	H16	108.543

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

using model chemistry: QCISD/6-31G

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-methylbutyraldehyde)

using model chemistry: QCISD/6-31G

States and conformations

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