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	hartrees
Energy at 0K	-132.511870
Energy at 298.15K
HF Energy	-131.975068
Nuclear repulsion energy	58.463253

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.282
N3	0.000	0.000	1.436
H4	0.000	1.024	-1.551
H5	0.887	-0.512	-1.551
H6	-0.887	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4640	2.6182	1.0882	1.0882	1.0882
C2	1.4640		1.1542	2.0992	2.0992	2.0992
N3	2.6182	1.1542		3.1574	3.1574	3.1574
H4	1.0882	2.0992	3.1574		1.7733	1.7733
H5	1.0882	2.0992	3.1574	1.7733		1.7733
H6	1.0882	2.0992	3.1574	1.7733	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.801
C2	C1	H5	109.801	C2	C1	H6	109.801
H4	C1	H5	109.139	H4	C1	H6	109.139
H5	C1	H6	109.139

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD/daug-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 CH3CN (Acetonitrile)

using model chemistry: CCSD/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)