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	hartrees
Energy at 0K	-210.808734
Energy at 298.15K
HF Energy	-210.009059
Nuclear repulsion energy	152.678728

Atom	x (Å)	y (Å)	z (Å)
N1	-2.640	0.330	0.000
C2	-1.473	0.481	0.000
C3	0.000	0.639	0.000
C4	0.736	-0.716	0.000
C5	2.258	-0.528	0.000
H6	0.283	1.232	0.890
H7	0.283	1.232	-0.890
H8	0.421	-1.296	0.888
H9	0.421	-1.296	-0.888
H10	2.776	-1.503	0.000
H11	2.588	0.033	0.894
H12	2.588	0.033	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1769	2.6583	3.5343	4.9727	3.1862	3.1862	3.5781	3.5781	5.7180	5.3125	5.3125
C2	1.1769		1.4815	2.5123	3.8650	2.1071	2.1071	2.7448	2.7448	4.6894	4.1824	4.1824
C3	2.6583	1.4815		1.5419	2.5416	1.1061	1.1061	2.1703	2.1703	3.5063	2.8043	2.8043
C4	3.5343	2.5123	1.5419		1.5339	2.1891	2.1891	1.1064	1.1064	2.1868	2.1892	2.1892
C5	4.9727	3.8650	2.5416	1.5339		2.7909	2.7909	2.1803	2.1803	1.1042	1.1062	1.1062
H6	3.1862	2.1071	1.1061	2.1891	2.7909		1.7794	2.5320	3.0937	3.8061	2.5980	3.1515
H7	3.1862	2.1071	1.1061	2.1891	2.7909	1.7794		3.0937	2.5320	3.8061	3.1515	2.5980
H8	3.5781	2.7448	2.1703	1.1064	2.1803	2.5320	3.0937		1.7760	2.5255	2.5425	3.1049
H9	3.5781	2.7448	2.1703	1.1064	2.1803	3.0937	2.5320	1.7760		2.5255	3.1049	2.5425
H10	5.7180	4.6894	3.5063	2.1868	1.1042	3.8061	3.8061	2.5255	2.5255		1.7876	1.7876
H11	5.3125	4.1824	2.8043	2.1892	1.1062	2.5980	3.1515	2.5425	3.1049	1.7876		1.7885
H12	5.3125	4.1824	2.8043	2.1892	1.1062	3.1515	2.5980	3.1049	2.5425	1.7876	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.744	C2	C3	C4	112.378
C2	C3	H6	108.162	C2	C3	H7	108.162
C3	C4	C5	111.447	C3	C4	H8	108.963
C3	C4	H9	108.963	C4	C3	H6	110.433
C4	C3	H7	110.433	C4	C5	H10	110.931
C4	C5	H11	111.002	C4	C5	H12	111.002
C5	C4	H8	110.289	C5	C4	H9	110.289
H6	C3	H7	107.089	H8	C4	H9	106.759
H10	C5	H11	107.943	H10	C5	H12	107.943
H11	C5	H12	107.884

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD(T)=FULL/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(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)