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	hartrees
Energy at 0K	-171.885976
Energy at 298.15K
HF Energy	-171.031443
Nuclear repulsion energy	103.333844

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	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	1.789	-0.011	0.878
H7	1.789	-0.011	-0.878
H8	-0.289	1.394	0.874
H9	-0.289	1.394	-0.874

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5223	2.4631	3.4706	1.0841	1.0840	1.0840	2.1604	2.1604
C2	1.5223		1.4529	2.6175	2.1489	2.1584	2.1584	1.0863	1.0863
C3	2.4631	1.4529		1.1648	3.3935	2.7299	2.7299	2.0677	2.0677
N4	3.4706	2.6175	1.1648		4.4743	3.5547	3.5547	3.1359	3.1359
H5	1.0841	2.1489	3.3935	4.4743		1.7607	1.7607	2.4892	2.4892
H6	1.0840	2.1584	2.7299	3.5547	1.7607		1.7568	2.5085	3.0600
H7	1.0840	2.1584	2.7299	3.5547	1.7607	1.7568		3.0600	2.5085
H8	2.1604	1.0863	2.0677	3.1359	2.4892	2.5085	3.0600		1.7480
H9	2.1604	1.0863	2.0677	3.1359	2.4892	3.0600	2.5085	1.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.742	C1	C2	H8	110.722
C1	C2	H9	110.722	C2	C1	H5	109.931
C2	C1	H6	110.691	C2	C1	H7	110.691
C2	C3	N4	178.690	C3	C2	H8	108.174
C3	C2	H9	108.174	H5	C1	H6	108.604
H5	C1	H7	108.604	H6	C1	H7	108.256
H8	C2	H9	107.141

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

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

States and conformations

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