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	hartrees
Energy at 0K	-171.878239
Energy at 298.15K
HF Energy	-171.031201
Nuclear repulsion energy	103.340749

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.555	0.000
C2	0.000	0.817	0.000
C3	-0.763	-0.420	0.000
N4	-1.351	-1.425	0.000
H5	2.039	1.495	0.000
H6	1.790	-0.009	0.878
H7	1.790	-0.009	-0.878
H8	-0.289	1.394	0.873
H9	-0.289	1.394	-0.873

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5222	2.4640	3.4712	1.0836	1.0834	1.0834	2.1598	2.1598
C2	1.5222		1.4535	2.6176	2.1486	2.1582	2.1582	1.0858	1.0858
C3	2.4640	1.4535		1.1642	3.3940	2.7311	2.7311	2.0682	2.0682
N4	3.4712	2.6176	1.1642		4.4744	3.5559	3.5559	3.1361	3.1361
H5	1.0836	2.1486	3.3940	4.4744		1.7595	1.7595	2.4883	2.4883
H6	1.0834	2.1582	2.7311	3.5559	1.7595		1.7556	2.5083	3.0591
H7	1.0834	2.1582	2.7311	3.5559	1.7595	1.7556		3.0591	2.5083
H8	2.1598	1.0858	2.0682	3.1361	2.4883	2.5083	3.0591		1.7467
H9	2.1598	1.0858	2.0682	3.1361	2.4883	3.0591	2.5083	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.778	C1	C2	H8	110.703
C1	C2	H9	110.703	C2	C1	H5	109.947
C2	C1	H6	110.720	C2	C1	H7	110.720
C2	C3	N4	178.683	C3	C2	H8	108.198
C3	C2	H9	108.198	H5	C1	H6	108.577
H5	C1	H7	108.577	H6	C1	H7	108.233
H8	C2	H9	107.093

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

using model chemistry: MP2=FULL/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=FULL/cc-pVQZ

States and conformations

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