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	hartrees
Energy at 0K	-171.770328
Energy at 298.15K
HF Energy	-171.030920
Nuclear repulsion energy	103.038792

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.554	0.000
C2	0.000	0.821	0.000
C3	-0.766	-0.420	0.000
N4	-1.354	-1.429	0.000
H5	2.046	1.496	0.000
H6	1.792	-0.012	0.880
H7	1.792	-0.012	-0.880
H8	-0.289	1.399	0.876
H9	-0.289	1.399	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5271	2.4700	3.4785	1.0865	1.0863	1.0863	2.1669	2.1669
C2	1.5271		1.4588	2.6263	2.1546	2.1640	2.1640	1.0886	1.0886
C3	2.4700	1.4588		1.1678	3.4029	2.7362	2.7362	2.0745	2.0745
N4	3.4785	2.6263	1.1678		4.4851	3.5611	3.5611	3.1461	3.1461
H5	1.0865	2.1546	3.4029	4.4851		1.7647	1.7647	2.4965	2.4965
H6	1.0863	2.1640	2.7362	3.5611	1.7647		1.7608	2.5150	3.0678
H7	1.0863	2.1640	2.7362	3.5611	1.7647	1.7608		3.0678	2.5150
H8	2.1669	1.0886	2.0745	3.1461	2.4965	2.5150	3.0678		1.7526
H9	2.1669	1.0886	2.0745	3.1461	2.4965	3.0678	2.5150	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.609	C1	C2	H8	110.757
C1	C2	H9	110.757	C2	C1	H5	109.904
C2	C1	H6	110.670	C2	C1	H7	110.670
C2	C3	N4	178.556	C3	C2	H8	108.170
C3	C2	H9	108.170	H5	C1	H6	108.623
H5	C1	H7	108.623	H6	C1	H7	108.289
H8	C2	H9	107.218

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: MP2/aug-cc-pVQZ

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 C2H5CN (ethyl cyanide)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)