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	hartrees
Energy at 0K	-271.260363
Energy at 298.15K	-271.251777
HF Energy	-270.018958
Nuclear repulsion energy	240.521205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3286	28.90
2	A	3277	3277	36.41
3	A	3267	3267	59.61
4	A	3255	3255	52.57
5	A	3214	3214	28.90
6	A	3206	3206	15.36
7	A	3190	3190	22.38
8	A	3179	3179	52.29
9	A	3154	3154	29.63
10	A	3107	3107	98.20
11	A	2020	2020	235.85
12	A	1646	1646	2.16
13	A	1642	1642	6.86
14	A	1634	1634	3.64
15	A	1631	1631	6.29
16	A	1622	1622	0.62
17	A	1569	1569	9.74
18	A	1556	1556	2.04
19	A	1544	1544	5.38
20	A	1516	1516	2.01
21	A	1492	1492	2.38
22	A	1434	1434	0.70
23	A	1396	1396	0.44
24	A	1298	1298	0.77
25	A	1263	1263	3.98
26	A	1218	1218	8.24
27	A	1121	1121	0.89
28	A	1091	1091	8.70
29	A	1059	1059	3.49
30	A	1016	1016	1.49
31	A	972	972	12.53
32	A	849	849	5.26
33	A	828	828	3.99
34	A	711	711	14.25
35	A	431	431	0.81
36	A	414	414	0.93
37	A	319	319	6.28
38	A	281	281	0.81
39	A	253	253	3.47
40	A	223	223	0.40
41	A	102	102	3.93
42	A	82	82	5.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.378	-0.697	0.213
C2	-0.090	0.080	0.399
C3	1.054	-0.682	-0.303
C4	2.452	-0.145	0.013
C5	-0.244	1.532	-0.052
O6	-2.377	-0.264	-0.254
H7	-1.337	-1.745	0.545
H8	0.111	0.053	1.475
H9	1.011	-1.732	-0.011
H10	0.888	-0.657	-1.380
H11	3.213	-0.765	-0.456
H12	2.590	0.871	-0.349
H13	2.640	-0.145	1.086
H14	-0.412	1.589	-1.125
H15	-1.094	2.000	0.436
H16	0.643	2.113	0.186

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5157	2.4866	3.8756	2.5152	1.1844	1.1005	2.0910	2.6140	2.7708	4.6407	4.3035	4.1489	2.8191	2.7204	3.4614
C2	1.5157		1.5433	2.5814	1.5290	2.4033	2.2149	1.0943	2.1594	2.1600	3.5153	2.8927	2.8240	2.1690	2.1668	2.1719
C3	2.4866	1.5433		1.5310	2.5786	3.4568	2.7506	2.1422	1.0906	1.0904	2.1663	2.1843	2.1754	2.8248	3.5140	2.8665
C4	3.8756	2.5814	1.5310		3.1759	4.8385	4.1476	2.7671	2.1438	2.1567	1.0880	1.0869	1.0892	3.5363	4.1656	2.8982
C5	2.5152	1.5290	2.5786	3.1759		2.7963	3.5062	2.1554	3.4974	2.7992	4.1703	2.9249	3.5251	1.0875	1.0859	1.0865
O6	1.1844	2.4033	3.4568	4.8385	2.7963		1.9784	3.0464	3.7008	3.4761	5.6165	5.0959	5.1944	2.8378	2.6922	3.8687
H7	1.1005	2.2149	2.7506	4.1476	3.5062	1.9784		2.4889	2.4133	3.1371	4.7609	4.8022	4.3205	3.8417	3.7543	4.3513
H8	2.0910	1.0943	2.1422	2.7671	2.1554	3.0464	2.4889		2.4909	3.0427	3.7445	3.1842	2.5662	3.0644	2.5139	2.4873
H9	2.6140	2.1594	1.0906	2.1438	3.4974	3.7008	2.4133	2.4909		1.7452	2.4456	3.0624	2.5244	3.7804	4.3076	3.8672
H10	2.7708	2.1600	1.0904	2.1567	2.7992	3.4761	3.1371	3.0427	1.7452		2.5046	2.5085	3.0682	2.6068	3.7789	3.1910
H11	4.6407	3.5153	2.1663	1.0880	4.1703	5.6165	4.7609	3.7445	2.4456	2.5046		1.7537	1.7582	4.3737	5.1951	3.9113
H12	4.3035	2.8927	2.1843	1.0869	2.9249	5.0959	4.8022	3.1842	3.0624	2.5085	1.7537		1.7592	3.1826	3.9318	2.3703
H13	4.1489	2.8240	2.1754	1.0892	3.5251	5.1944	4.3205	2.5662	2.5244	3.0682	1.7582	1.7592		4.1486	4.3548	3.1459
H14	2.8191	2.1690	2.8248	3.5363	1.0875	2.8378	3.8417	3.0644	3.7804	2.6068	4.3737	3.1826	4.1486		1.7523	1.7628
H15	2.7204	2.1668	3.5140	4.1656	1.0859	2.6922	3.7543	2.5139	4.3076	3.7789	5.1951	3.9318	4.3548	1.7523		1.7586
H16	3.4614	2.1719	2.8665	2.8982	1.0865	3.8687	4.3513	2.4873	3.8672	3.1910	3.9113	2.3703	3.1459	1.7628	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.757	C1	C2	C5	111.402
C1	C2	H8	105.337	C2	C1	O6	125.323
C2	C1	H7	114.760	C2	C3	C4	114.214
C2	C3	H9	108.929	C2	C3	H10	108.985
C2	C5	H14	110.860	C2	C5	H15	110.780
C2	C5	H16	111.146	C3	C2	C5	114.132
C3	C2	H8	107.395	C3	C4	H11	110.470
C3	C4	H12	111.982	C3	C4	H13	111.126
C4	C3	H9	108.547	C4	C3	H10	109.575
C5	C2	H8	109.375	O6	C1	H7	119.916
H9	C3	H10	106.291	H11	C4	H12	107.476
H11	C4	H13	107.717	H12	C4	H13	107.889
H14	C5	H15	107.465	H14	C5	H16	108.363
H15	C5	H16	108.094

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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