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	hartrees
Energy at 0K	-271.262584
Energy at 298.15K
HF Energy	-270.117154
Nuclear repulsion energy	240.469182

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.693	0.219
C2	-0.083	0.076	0.406
C3	1.046	-0.688	-0.304
C4	2.438	-0.145	0.007
C5	-0.224	1.523	-0.048
O6	-2.386	-0.247	-0.260
H7	-1.329	-1.749	0.552
H8	0.126	0.042	1.483
H9	0.999	-1.741	-0.013
H10	0.867	-0.655	-1.383
H11	3.207	-0.753	-0.471
H12	2.559	0.879	-0.347
H13	2.626	-0.152	1.083
H14	-0.387	1.569	-1.126
H15	-1.079	1.998	0.431
H16	0.669	2.098	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5128	2.4736	3.8552	2.5101	1.2071	1.1073	2.0934	2.6027	2.7531	4.6307	4.2709	4.1254	2.8102	2.7152	3.4580
C2	1.5128		1.5368	2.5623	1.5226	2.4191	2.2146	1.0980	2.1564	2.1532	3.5042	2.8617	2.8013	2.1602	2.1639	2.1674
C3	2.4736	1.5368		1.5263	2.5619	3.4603	2.7384	2.1387	1.0938	1.0940	2.1683	2.1779	2.1690	2.7963	3.5019	2.8538
C4	3.8552	2.5623	1.5263		3.1420	4.8327	4.1305	2.7502	2.1488	2.1584	1.0902	1.0897	1.0919	3.4930	4.1399	2.8622
C5	2.5101	1.5226	2.5619	3.1420		2.8020	3.5048	2.1588	3.4857	2.7770	4.1384	2.8719	3.4937	1.0909	1.0889	1.0891
O6	1.2071	2.4191	3.4603	4.8327	2.8020		2.0078	3.0710	3.7087	3.4655	5.6195	5.0720	5.1893	2.8364	2.6880	3.8777
H7	1.1073	2.2146	2.7384	4.1305	3.5048	2.0078		2.4880	2.3961	3.1247	4.7552	4.7775	4.2976	3.8353	3.7564	4.3494
H8	2.0934	1.0980	2.1387	2.7502	2.1588	3.0710	2.4880		2.4865	3.0414	3.7345	3.1576	2.5396	3.0663	2.5258	2.4880
H9	2.6027	2.1564	1.0938	2.1488	3.4857	3.7087	2.3961	2.4865		1.7533	2.4614	3.0667	2.5235	3.7570	4.3002	3.8582
H10	2.7531	2.1532	1.0940	2.1584	2.7770	3.4655	3.1247	3.0414	1.7533		2.5127	2.5068	3.0695	2.5654	3.7562	3.1766
H11	4.6307	3.5042	2.1683	1.0902	4.1384	5.6195	4.7552	3.7345	2.4614	2.5127		1.7596	1.7642	4.3278	5.1713	3.8732
H12	4.2709	2.8617	2.1779	1.0897	2.8719	5.0720	4.7775	3.1576	3.0667	2.5068	1.7596		1.7639	3.1238	3.8843	2.3121
H13	4.1254	2.8013	2.1690	1.0919	3.4937	5.1893	4.2976	2.5396	2.5235	3.0695	1.7642	1.7639		4.1128	4.3322	3.1120
H14	2.8102	2.1602	2.7963	3.4930	1.0909	2.8364	3.8353	3.0663	3.7570	2.5654	4.3278	3.1238	4.1128		1.7572	1.7692
H15	2.7152	2.1639	3.5019	4.1399	1.0889	2.6880	3.7564	2.5258	4.3002	3.7562	5.1713	3.8843	4.3322	1.7572		1.7672
H16	3.4580	2.1674	2.8538	2.8622	1.0891	3.8777	4.3494	2.4880	3.8582	3.1766	3.8732	2.3121	3.1120	1.7692	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.406	C1	C2	C5	111.569
C1	C2	H8	105.507	C2	C1	O6	125.214
C2	C1	H7	114.503	C2	C3	C4	113.540
C2	C3	H9	108.947	C2	C3	H10	108.690
C2	C5	H14	110.408	C2	C5	H15	110.818
C2	C5	H16	111.090	C3	C2	C5	113.728
C3	C2	H8	107.352	C3	C4	H11	110.828
C3	C4	H12	111.625	C3	C4	H13	110.781
C4	C3	H9	109.076	C4	C3	H10	109.821
C5	C2	H8	109.871	O6	C1	H7	120.279
H9	C3	H10	106.526	H11	C4	H12	107.644
H11	C4	H13	107.901	H12	C4	H13	107.908
H14	C5	H15	107.440	H14	C5	H16	108.506
H15	C5	H16	108.466

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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

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