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	hartrees
Energy at 0K	-270.959319
Energy at 298.15K
HF Energy	-270.016810
Nuclear repulsion energy	239.352231

Atom	x (Å)	y (Å)	z (Å)
C1	-1.370	-0.704	0.220
C2	-0.081	0.073	0.408
C3	1.056	-0.684	-0.305
C4	2.451	-0.137	0.007
C5	-0.239	1.522	-0.048
O6	-2.396	-0.246	-0.260
H7	-1.330	-1.769	0.546
H8	0.133	0.045	1.493
H9	1.016	-1.747	-0.016
H10	0.875	-0.650	-1.391
H11	3.224	-0.746	-0.479
H12	2.569	0.895	-0.346
H13	2.641	-0.149	1.089
H14	-0.418	1.564	-1.130
H15	-1.097	1.992	0.446
H16	0.658	2.109	0.181

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5166	2.4825	3.8684	2.5105	1.2216	1.1152	2.1076	2.6145	2.7639	4.6472	4.2884	4.1414	2.8052	2.7190	3.4677
C2	1.5166		1.5415	2.5719	1.5268	2.4305	2.2303	1.1067	2.1672	2.1620	3.5188	2.8750	2.8149	2.1680	2.1718	2.1777
C3	2.4825	1.5415		1.5303	2.5716	3.4803	2.7563	2.1488	1.1021	1.1017	2.1757	2.1873	2.1776	2.8123	3.5167	2.8635
C4	3.8684	2.5719	1.5303		3.1607	4.8553	4.1535	2.7589	2.1573	2.1681	1.0978	1.0968	1.0989	3.5234	4.1609	2.8790
C5	2.5105	1.5268	2.5716	3.1607		2.7969	3.5177	2.1670	3.5019	2.7863	4.1622	2.8927	3.5187	1.0976	1.0961	1.0964
O6	1.2216	2.4305	3.4803	4.8553	2.7969		2.0261	3.0915	3.7351	3.4846	5.6466	5.0951	5.2155	2.8187	2.6827	3.8818
H7	1.1152	2.2303	2.7563	4.1535	3.5177	2.0261		2.5160	2.4124	3.1417	4.7793	4.8060	4.3234	3.8406	3.7700	4.3735
H8	2.1076	1.1067	2.1488	2.7589	2.1670	3.0915	2.5160		2.5036	3.0582	3.7505	3.1680	2.5472	3.0810	2.5305	2.5017
H9	2.6145	2.1672	1.1021	2.1573	3.5019	3.7351	2.4124	2.5036		1.7649	2.4689	3.0827	2.5335	3.7761	4.3199	3.8780
H10	2.7639	2.1620	1.1017	2.1681	2.7863	3.4846	3.1417	3.0582	1.7649		2.5219	2.5196	3.0857	2.5770	3.7746	3.1830
H11	4.6472	3.5188	2.1757	1.0978	4.1622	5.6466	4.7793	3.7505	2.4689	2.5219		1.7718	1.7762	4.3617	5.1987	3.8951
H12	4.2884	2.8750	2.1873	1.0968	2.8927	5.0951	4.8060	3.1680	3.0827	2.5196	1.7718		1.7761	3.1598	3.9079	2.3246
H13	4.1414	2.8149	2.1776	1.0989	3.5187	5.2155	4.3234	2.5472	2.5335	3.0857	1.7762	1.7761		4.1493	4.3558	3.1397
H14	2.8052	2.1680	2.8123	3.5234	1.0976	2.8187	3.8406	3.0810	3.7761	2.5770	4.3617	3.1598	4.1493		1.7690	1.7814
H15	2.7190	2.1718	3.5167	4.1609	1.0961	2.6827	3.7700	2.5305	4.3199	3.7746	5.1987	3.9079	4.3558	1.7690		1.7788
H16	3.4677	2.1777	2.8635	2.8790	1.0964	3.8818	4.3735	2.5017	3.8780	3.1830	3.8951	2.3246	3.1397	1.7814	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.537	C1	C2	C5	111.155
C1	C2	H8	105.856	C2	C1	O6	124.805
C2	C1	H7	115.023	C2	C3	C4	113.706
C2	C3	H9	108.995	C2	C3	H10	108.615
C2	C5	H14	110.327	C2	C5	H15	110.715
C2	C5	H16	111.170	C3	C2	C5	113.878
C3	C2	H8	107.330	C3	C4	H11	110.687
C3	C4	H12	111.676	C3	C4	H13	110.769
C4	C3	H9	108.994	C4	C3	H10	109.854
C5	C2	H8	109.709	O6	C1	H7	120.167
H9	C3	H10	106.419	H11	C4	H12	107.674
H11	C4	H13	107.909	H12	C4	H13	107.975
H14	C5	H15	107.490	H14	C5	H16	108.577
H15	C5	H16	108.452

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

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/6-31G*

States and conformations

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