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	hartrees
Energy at 0K	-271.210781
Energy at 298.15K
HF Energy	-270.116491
Nuclear repulsion energy	240.995465

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.686	0.233
C2	-0.082	0.078	0.418
C3	1.035	-0.693	-0.299
C4	2.426	-0.145	-0.005
C5	-0.217	1.518	-0.043
O6	-2.374	-0.244	-0.280
H7	-1.334	-1.734	0.590
H8	0.137	0.042	1.493
H9	0.992	-1.743	-0.001
H10	0.842	-0.664	-1.374
H11	3.192	-0.752	-0.486
H12	2.538	0.875	-0.367
H13	2.621	-0.145	1.067
H14	-0.381	1.555	-1.120
H15	-1.070	1.997	0.432
H16	0.677	2.091	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5065	2.4601	3.8383	2.5014	1.2136	1.1076	2.0919	2.5948	2.7316	4.6152	4.2474	4.1097	2.7972	2.7073	3.4485
C2	1.5065		1.5347	2.5528	1.5182	2.4177	2.2097	1.0972	2.1549	2.1483	3.4957	2.8481	2.7885	2.1529	2.1589	2.1634
C3	2.4601	1.5347		1.5231	2.5535	3.4384	2.7370	2.1347	1.0926	1.0928	2.1654	2.1724	2.1633	2.7803	3.4931	2.8495
C4	3.8383	2.5528	1.5231		3.1229	4.8085	4.1256	2.7423	2.1471	2.1566	1.0886	1.0879	1.0900	3.4654	4.1234	2.8462
C5	2.5014	1.5182	2.5535	3.1229		2.7954	3.4967	2.1594	3.4780	2.7664	4.1191	2.8472	3.4718	1.0894	1.0877	1.0874
O6	1.2136	2.4177	3.4384	4.8085	2.7954		2.0142	3.0865	3.6945	3.4225	5.5923	5.0381	5.1742	2.8132	2.6895	3.8709
H7	1.1076	2.2097	2.7370	4.1256	3.4967	2.0142		2.4763	2.4002	3.1213	4.7551	4.7662	4.2892	3.8277	3.7442	4.3403
H8	2.0919	1.0972	2.1347	2.7423	2.1594	3.0865	2.4763		2.4796	3.0355	3.7253	3.1491	2.5276	3.0628	2.5307	2.4871
H9	2.5948	2.1549	1.0926	2.1471	3.4780	3.6945	2.4002	2.4796		1.7527	2.4614	3.0622	2.5197	3.7430	4.2928	3.8521
H10	2.7316	2.1483	1.0928	2.1566	2.7664	3.4225	3.1213	3.0355	1.7527		2.5136	2.5015	3.0647	2.5461	3.7415	3.1732
H11	4.6152	3.4957	2.1654	1.0886	4.1191	5.5923	4.7551	3.7253	2.4614	2.5136		1.7571	1.7619	4.2994	5.1537	3.8557
H12	4.2474	2.8481	2.1724	1.0879	2.8472	5.0381	4.7662	3.1491	3.0622	2.5015	1.7571		1.7616	3.0898	3.8616	2.2923
H13	4.1097	2.7885	2.1633	1.0900	3.4718	5.1742	4.2892	2.5276	2.5197	3.0647	1.7619	1.7616		4.0844	4.3147	3.0903
H14	2.7972	2.1529	2.7803	3.4654	1.0894	2.8132	3.8277	3.0628	3.7430	2.5461	4.2994	3.0898	4.0844		1.7545	1.7677
H15	2.7073	2.1589	3.4931	4.1234	1.0877	2.6895	3.7442	2.5307	4.2928	3.7415	5.1537	3.8616	4.3147	1.7545		1.7655
H16	3.4485	2.1634	2.8495	2.8462	1.0874	3.8709	4.3403	2.4871	3.8521	3.1732	3.8557	2.2923	3.0903	1.7677	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.982	C1	C2	C5	111.583
C1	C2	H8	105.851	C2	C1	O6	125.105
C2	C1	H7	114.556	C2	C3	C4	113.204
C2	C3	H9	109.052	C2	C3	H10	108.523
C2	C5	H14	110.222	C2	C5	H15	110.805
C2	C5	H16	111.180	C3	C2	C5	113.532
C3	C2	H8	107.235	C3	C4	H11	110.927
C3	C4	H12	111.523	C3	C4	H13	110.669
C4	C3	H9	109.239	C4	C3	H10	109.968
C5	C2	H8	110.276	O6	C1	H7	120.326
H9	C3	H10	106.641	H11	C4	H12	107.668
H11	C4	H13	107.943	H12	C4	H13	107.964
H14	C5	H15	107.393	H14	C5	H16	108.603
H15	C5	H16	108.526

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

using model chemistry: MP2/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: MP2/cc-pVTZ

States and conformations

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