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	hartrees
Energy at 0K	-271.039639
Energy at 298.15K
HF Energy	-270.052381
Nuclear repulsion energy	238.649236

Atom	x (Å)	y (Å)	z (Å)
C1	-1.385	-0.694	0.228
C2	-0.085	0.078	0.413
C3	1.047	-0.697	-0.303
C4	2.451	-0.149	0.001
C5	-0.217	1.535	-0.046
O6	-2.397	-0.247	-0.274
H7	-1.359	-1.754	0.585
H8	0.126	0.043	1.502
H9	1.003	-1.760	-0.000
H10	0.861	-0.670	-1.393
H11	3.225	-0.775	-0.474
H12	2.578	0.879	-0.375
H13	2.641	-0.142	1.089
H14	-0.374	1.584	-1.137
H15	-1.080	2.021	0.436
H16	0.689	2.110	0.205

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5228	2.4899	3.8817	2.5315	1.2148	1.1187	2.1100	2.6251	2.7706	4.6642	4.3059	4.1543	2.8414	2.7401	3.4875
C2	1.5228		1.5479	2.5801	1.5338	2.4333	2.2376	1.1105	2.1752	2.1722	3.5319	2.8904	2.8178	2.1801	2.1834	2.1845
C3	2.4899	1.5479		1.5375	2.5785	3.4740	2.7746	2.1579	1.1062	1.1064	2.1858	2.1979	2.1878	2.8136	3.5301	2.8749
C4	3.8817	2.5801	1.5375		3.1562	4.8574	4.1758	2.7745	2.1662	2.1782	1.1028	1.1023	1.1045	3.5042	4.1679	2.8727
C5	2.5315	1.5338	2.5785	3.1562		2.8249	3.5385	2.1775	3.5142	2.8007	4.1680	2.8894	3.5030	1.1032	1.1014	1.1017
O6	1.2148	2.4333	3.4740	4.8574	2.8249		2.0214	3.0994	3.7316	3.4714	5.6507	5.1015	5.2205	2.8619	2.7171	3.9122
H7	1.1187	2.2376	2.7746	4.1758	3.5385	2.0214		2.5055	2.4336	3.1654	4.8059	4.8325	4.3424	3.8828	3.7882	4.3893
H8	2.1100	1.1105	2.1579	2.7745	2.1775	3.0994	2.5055		2.5055	3.0717	3.7656	3.1988	2.5554	3.0967	2.5503	2.5041
H9	2.6251	2.1752	1.1062	2.1662	3.5142	3.7316	2.4336	2.5055		1.7744	2.4764	3.0960	2.5473	3.7905	4.3389	3.8879
H10	2.7706	2.1722	1.1064	2.1782	2.8007	3.4714	3.1654	3.0717	1.7744		2.5385	2.5267	3.1001	2.5830	3.7896	3.2116
H11	4.6642	3.5319	2.1858	1.1028	4.1680	5.6507	4.8059	3.7656	2.4764	2.5385		1.7795	1.7849	4.3538	5.2138	3.9011
H12	4.3059	2.8904	2.1979	1.1023	2.8894	5.1015	4.8325	3.1988	3.0960	2.5267	1.7795		1.7860	3.1283	3.9166	2.3277
H13	4.1543	2.8178	2.1878	1.1045	3.5030	5.2205	4.3424	2.5554	2.5473	3.1001	1.7849	1.7860		4.1258	4.3534	3.1086
H14	2.8414	2.1801	2.8136	3.5042	1.1032	2.8619	3.8828	3.0967	3.7905	2.5830	4.3538	3.1283	4.1258		1.7791	1.7906
H15	2.7401	2.1834	3.5301	4.1679	1.1014	2.7171	3.7882	2.5503	4.3389	3.7896	5.2138	3.9166	4.3534	1.7791		1.7860
H16	3.4875	2.1845	2.8749	2.8727	1.1017	3.9122	4.3893	2.5041	3.8879	3.2116	3.9011	2.3277	3.1086	1.7906	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.356	C1	C2	C5	111.833
C1	C2	H8	105.430	C2	C1	O6	125.077
C2	C1	H7	114.931	C2	C3	C4	113.486
C2	C3	H9	108.947	C2	C3	H10	108.701
C2	C5	H14	110.468	C2	C5	H15	110.829
C2	C5	H16	110.905	C3	C2	C5	113.587
C3	C2	H8	107.387	C3	C4	H11	110.685
C3	C4	H12	111.677	C3	C4	H13	110.743
C4	C3	H9	108.959	C4	C3	H10	109.879
C5	C2	H8	109.836	O6	C1	H7	119.988
H9	C3	H10	106.640	H11	C4	H12	107.605
H11	C4	H13	107.923	H12	C4	H13	108.059
H14	C5	H15	107.605	H14	C5	H16	108.606
H15	C5	H16	108.324

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

using model chemistry: CCD/aug-cc-pVDZ

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: CCD/aug-cc-pVDZ

States and conformations

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