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	hartrees
Energy at 0K	-210.973189
Energy at 298.15K
HF Energy	-210.062670
Nuclear repulsion energy	153.926926

Atom	x (Å)	y (Å)	z (Å)
N1	-2.614	0.335	0.000
C2	-1.462	0.489	0.000
C3	0.000	0.639	0.000
C4	0.724	-0.716	0.000
C5	2.242	-0.536	0.000
H6	0.284	1.220	0.882
H7	0.284	1.220	-0.882
H8	0.410	-1.285	0.880
H9	0.410	-1.285	-0.880
H10	2.748	-1.504	0.000
H11	2.568	0.016	0.886
H12	2.568	0.016	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1625	2.6314	3.4992	4.9329	3.1559	3.1559	3.5415	3.5415	5.6682	5.2669	5.2669
C2	1.1625		1.4693	2.4956	3.8425	2.0881	2.0881	2.7247	2.7247	4.6573	4.1531	4.1531
C3	2.6314	1.4693		1.5362	2.5310	1.0937	1.0937	2.1548	2.1548	3.4846	2.7872	2.7872
C4	3.4992	2.4956	1.5362		1.5282	2.1725	2.1725	1.0935	1.0935	2.1719	2.1731	2.1731
C5	4.9329	3.8425	2.5310	1.5282		2.7739	2.7739	2.1650	2.1650	1.0921	1.0938	1.0938
H6	3.1559	2.0881	1.0937	2.1725	2.7739		1.7637	2.5082	3.0649	3.7773	2.5821	3.1291
H7	3.1559	2.0881	1.0937	2.1725	2.7739	1.7637		3.0649	2.5082	3.7773	3.1291	2.5821
H8	3.5415	2.7247	2.1548	1.0935	2.1650	2.5082	3.0649		1.7592	2.5071	2.5199	3.0767
H9	3.5415	2.7247	2.1548	1.0935	2.1650	3.0649	2.5082	1.7592		2.5071	3.0767	2.5199
H10	5.6682	4.6573	3.4846	2.1719	1.0921	3.7773	3.7773	2.5071	2.5071		1.7685	1.7685
H11	5.2669	4.1531	2.7872	2.1731	1.0938	2.5821	3.1291	2.5199	3.0767	1.7685		1.7713
H12	5.2669	4.1531	2.7872	2.1731	1.0938	3.1291	2.5821	3.0767	2.5199	1.7685	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.242	C2	C3	C4	112.255
C2	C3	H6	108.223	C2	C3	H7	108.223
C3	C4	C5	111.366	C3	C4	H8	108.889
C3	C4	H9	108.889	C4	C3	H6	110.259
C4	C3	H7	110.259	C4	C5	H10	110.870
C4	C5	H11	110.859	C4	C5	H12	110.859
C5	C4	H8	110.238	C5	C4	H9	110.238
H6	C3	H7	107.470	H8	C4	H9	107.109
H10	C5	H11	108.005	H10	C5	H12	108.005
H11	C5	H12	108.126

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)