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	hartrees
Energy at 0K	-211.086225
Energy at 298.15K
HF Energy	-210.069173
Nuclear repulsion energy	154.601587

Atom	x (Å)	y (Å)	z (Å)
N1	-2.605	0.346	0.000
C2	-1.454	0.483	0.000
C3	0.000	0.629	0.000
C4	0.722	-0.718	0.000
C5	2.231	-0.531	0.000
H6	0.284	1.209	0.877
H7	0.284	1.209	-0.877
H8	0.411	-1.286	0.874
H9	0.411	-1.286	-0.874
H10	2.743	-1.491	0.000
H11	2.554	0.022	0.881
H12	2.554	0.022	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1591	2.6205	3.4934	4.9154	3.1406	3.1406	3.5395	3.5395	5.6547	5.2440	5.2440
C2	1.1591		1.4615	2.4855	3.8223	2.0784	2.0784	2.7153	2.7153	4.6377	4.1297	4.1297
C3	2.6205	1.4615		1.5287	2.5150	1.0891	1.0891	2.1456	2.1456	3.4665	2.7691	2.7691
C4	3.4934	2.4855	1.5287		1.5206	2.1623	2.1623	1.0883	1.0883	2.1633	2.1635	2.1635
C5	4.9154	3.8223	2.5150	1.5206		2.7547	2.7547	2.1559	2.1559	1.0871	1.0893	1.0893
H6	3.1406	2.0784	1.0891	2.1623	2.7547		1.7535	2.4990	3.0515	3.7552	2.5613	3.1063
H7	3.1406	2.0784	1.0891	2.1623	2.7547	1.7535		3.0515	2.4990	3.7552	3.1063	2.5613
H8	3.5395	2.7153	2.1456	1.0883	2.1559	2.4990	3.0515		1.7490	2.4988	2.5113	3.0638
H9	3.5395	2.7153	2.1456	1.0883	2.1559	3.0515	2.4990	1.7490		2.4988	3.0638	2.5113
H10	5.6547	4.6377	3.4665	2.1633	1.0871	3.7552	3.7552	2.4988	2.4988		1.7607	1.7607
H11	5.2440	4.1297	2.7691	2.1635	1.0893	2.5613	3.1063	2.5113	3.0638	1.7607		1.7613
H12	5.2440	4.1297	2.7691	2.1635	1.0893	3.1063	2.5613	3.0638	2.5113	1.7607	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.006	C2	C3	C4	112.429
C2	C3	H6	108.260	C2	C3	H7	108.260
C3	C4	C5	111.131	C3	C4	H8	108.979
C3	C4	H9	108.979	C4	C3	H6	110.246
C4	C3	H7	110.246	C4	C5	H10	111.022
C4	C5	H11	110.900	C4	C5	H12	110.900
C5	C4	H8	110.355	C5	C4	H9	110.355
H6	C3	H7	107.231	H8	C4	H9	106.932
H10	C5	H11	107.997	H10	C5	H12	107.997
H11	C5	H12	107.892

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD(T)=FULL/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 CH3CH2CH2CN (Butanenitrile)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)