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	hartrees
Energy at 0K	-271.260004
Energy at 298.15K
HF Energy	-270.117337
Nuclear repulsion energy	240.562056

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.693	0.219
C2	-0.084	0.076	0.406
C3	1.045	-0.688	-0.304
C4	2.438	-0.145	0.007
C5	-0.224	1.522	-0.048
O6	-2.384	-0.247	-0.260
H7	-1.330	-1.748	0.551
H8	0.125	0.042	1.483
H9	0.999	-1.741	-0.013
H10	0.867	-0.655	-1.382
H11	3.206	-0.753	-0.470
H12	2.558	0.878	-0.347
H13	2.625	-0.151	1.083
H14	-0.387	1.569	-1.126
H15	-1.078	1.998	0.432
H16	0.670	2.097	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5122	2.4733	3.8546	2.5096	1.2053	1.1068	2.0930	2.6028	2.7527	4.6299	4.2702	4.1246	2.8094	2.7151	3.4571
C2	1.5122		1.5367	2.5620	1.5225	2.4167	2.2142	1.0978	2.1561	2.1530	3.5037	2.8616	2.8007	2.1600	2.1636	2.1671
C3	2.4733	1.5367		1.5262	2.5615	3.4583	2.7384	2.1383	1.0936	1.0938	2.1679	2.1776	2.1687	2.7962	3.5014	2.8527
C4	3.8546	2.5620	1.5262		3.1411	4.8303	4.1306	2.7496	2.1485	2.1582	1.0900	1.0895	1.0917	3.4925	4.1385	2.8606
C5	2.5096	1.5225	2.5615	3.1411		2.8002	3.5041	2.1583	3.4852	2.7767	4.1375	2.8712	3.4923	1.0906	1.0886	1.0889
O6	1.2053	2.4167	3.4583	4.8303	2.8002		2.0055	3.0688	3.7071	3.4638	5.6172	5.0695	5.1865	2.8345	2.6873	3.8757
H7	1.1068	2.2142	2.7384	4.1306	3.5041	2.0055		2.4882	2.3969	3.1242	4.7552	4.7773	4.2979	3.8342	3.7559	4.3486
H8	2.0930	1.0978	2.1383	2.7496	2.1583	3.0688	2.4882		2.4861	3.0408	3.7336	3.1573	2.5387	3.0656	2.5251	2.4874
H9	2.6028	2.1561	1.0936	2.1485	3.4852	3.7071	2.3969	2.4861		1.7530	2.4608	3.0661	2.5232	3.7568	4.2997	3.8569
H10	2.7527	2.1530	1.0938	2.1582	2.7767	3.4638	3.1242	3.0408	1.7530		2.5124	2.5062	3.0690	2.5655	3.7560	3.1756
H11	4.6299	3.5037	2.1679	1.0900	4.1375	5.6172	4.7552	3.7336	2.4608	2.5124		1.7593	1.7639	4.3275	5.1699	3.8714
H12	4.2702	2.8616	2.1776	1.0895	2.8712	5.0695	4.7773	3.1573	3.0661	2.5062	1.7593		1.7636	3.1234	3.8831	2.3107
H13	4.1246	2.8007	2.1687	1.0917	3.4923	5.1865	4.2979	2.5387	2.5232	3.0690	1.7639	1.7636		4.1118	4.3302	3.1099
H14	2.8094	2.1600	2.7962	3.4925	1.0906	2.8345	3.8342	3.0656	3.7568	2.5655	4.3275	3.1234	4.1118		1.7569	1.7689
H15	2.7151	2.1636	3.5014	4.1385	1.0886	2.6873	3.7559	2.5251	4.2997	3.7560	5.1699	3.8831	4.3302	1.7569		1.7668
H16	3.4571	2.1671	2.8527	2.8606	1.0889	3.8757	4.3486	2.4874	3.8569	3.1756	3.8714	2.3107	3.1099	1.7689	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.422	C1	C2	C5	111.572
C1	C2	H8	105.530	C2	C1	O6	125.192
C2	C1	H7	114.548	C2	C3	C4	113.534
C2	C3	H9	108.949	C2	C3	H10	108.693
C2	C5	H14	110.407	C2	C5	H15	110.818
C2	C5	H16	111.078	C3	C2	C5	113.714
C3	C2	H8	107.343	C3	C4	H11	110.822
C3	C4	H12	111.625	C3	C4	H13	110.781
C4	C3	H9	109.073	C4	C3	H10	109.823
C5	C2	H8	109.855	O6	C1	H7	120.257
H9	C3	H10	106.529	H11	C4	H12	107.646
H11	C4	H13	107.902	H12	C4	H13	107.910
H14	C5	H15	107.450	H14	C5	H16	108.509
H15	C5	H16	108.466

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

using model chemistry: CCSD/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: CCSD/cc-pVTZ

States and conformations

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