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	hartrees
Energy at 0K	-210.803479
Energy at 298.15K
HF Energy	-210.018794
Nuclear repulsion energy	152.800496

Atom	x (Å)	y (Å)	z (Å)
N1	-2.636	0.332	0.000
C2	-1.474	0.481	0.000
C3	0.000	0.640	0.000
C4	0.733	-0.718	0.000
C5	2.258	-0.528	0.000
H6	0.281	1.230	0.889
H7	0.281	1.230	-0.889
H8	0.421	-1.296	0.887
H9	0.421	-1.296	-0.887
H10	2.775	-1.501	0.000
H11	2.587	0.032	0.894
H12	2.587	0.032	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1712	2.6541	3.5293	4.9685	3.1794	3.1794	3.5748	3.5748	5.7131	5.3078	5.3078
C2	1.1712		1.4830	2.5125	3.8659	2.1059	2.1059	2.7450	2.7450	4.6891	4.1832	4.1832
C3	2.6541	1.4830		1.5437	2.5417	1.1038	1.1038	2.1707	2.1707	3.5052	2.8041	2.8041
C4	3.5293	2.5125	1.5437		1.5360	2.1891	2.1891	1.1039	1.1039	2.1867	2.1905	2.1905
C5	4.9685	3.8659	2.5417	1.5360		2.7906	2.7906	2.1798	2.1798	1.1026	1.1046	1.1046
H6	3.1794	2.1059	1.1038	2.1891	2.7906		1.7788	2.5301	3.0914	3.8042	2.5990	3.1518
H7	3.1794	2.1059	1.1038	2.1891	2.7906	1.7788		3.0914	2.5301	3.8042	3.1518	2.5990
H8	3.5748	2.7450	2.1707	1.1039	2.1798	2.5301	3.0914		1.7741	2.5244	2.5413	3.1030
H9	3.5748	2.7450	2.1707	1.1039	2.1798	3.0914	2.5301	1.7741		2.5244	3.1030	2.5413
H10	5.7131	4.6891	3.5052	2.1867	1.1026	3.8042	3.8042	2.5244	2.5244		1.7845	1.7845
H11	5.3078	4.1832	2.8041	2.1905	1.1046	2.5990	3.1518	2.5413	3.1030	1.7845		1.7870
H12	5.3078	4.1832	2.8041	2.1905	1.1046	3.1518	2.5990	3.1030	2.5413	1.7845	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.844	C2	C3	C4	112.204
C2	C3	H6	108.098	C2	C3	H7	108.098
C3	C4	C5	111.242	C3	C4	H8	109.018
C3	C4	H9	109.018	C4	C3	H6	110.453
C4	C3	H7	110.453	C4	C5	H10	110.864
C4	C5	H11	111.046	C4	C5	H12	111.046
C5	C4	H8	110.253	C5	C4	H9	110.253
H6	C3	H7	107.369	H8	C4	H9	106.946
H10	C5	H11	107.887	H10	C5	H12	107.887
H11	C5	H12	107.973

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD/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 CH3CH2CH2CN (Butanenitrile)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)