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	hartrees
Energy at 0K	-171.746810
Energy at 298.15K
HF Energy	-171.023034
Nuclear repulsion energy	102.923786

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.564	0.000
C2	0.000	0.818	0.000
C3	-0.768	-0.434	0.000
N4	-1.360	-1.427	0.000
H5	2.044	1.514	0.000
H6	1.807	-0.001	0.883
H7	1.807	-0.001	-0.883
H8	-0.295	1.393	0.879
H9	-0.295	1.393	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5314	2.4872	3.4929	1.0897	1.0895	1.0895	2.1725	2.1725
C2	1.5314		1.4690	2.6250	2.1595	2.1715	2.1715	1.0906	1.0906
C3	2.4872	1.4690		1.1560	3.4210	2.7562	2.7562	2.0815	2.0815
N4	3.4929	2.6250	1.1560		4.4985	3.5834	3.5834	3.1396	3.1396
H5	1.0897	2.1595	3.4210	4.4985		1.7694	1.7694	2.5024	2.5024
H6	1.0895	2.1715	2.7562	3.5834	1.7694		1.7662	2.5225	3.0768
H7	1.0895	2.1715	2.7562	3.5834	1.7694	1.7662		3.0768	2.5225
H8	2.1725	1.0906	2.0815	3.1396	2.5024	2.5225	3.0768		1.7571
H9	2.1725	1.0906	2.0815	3.1396	2.5024	3.0768	2.5225	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.962	C1	C2	H8	110.776
C1	C2	H9	110.776	C2	C1	H5	109.797
C2	C1	H6	110.768	C2	C1	H7	110.768
C2	C3	N4	179.267	C3	C2	H8	107.910
C3	C2	H9	107.910	H5	C1	H6	108.571
H5	C1	H7	108.571	H6	C1	H7	108.300
H8	C2	H9	107.325

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

using model chemistry: QCISD/aug-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 C2H5CN (ethyl cyanide)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

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