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	hartrees
Energy at 0K	-132.763877
Energy at 298.15K
HF Energy	-132.763877
Nuclear repulsion energy	58.784878

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.173
C2	0.000	0.000	0.281
N3	0.000	0.000	1.427
H4	0.000	1.023	-1.545
H5	0.886	-0.511	-1.545
H6	-0.886	-0.511	-1.545

	C1	C2	N3	H4	H5	H6
C1		1.4547	2.6002	1.0879	1.0879	1.0879
C2	1.4547		1.1455	2.0927	2.0927	2.0927
N3	2.6002	1.1455		3.1423	3.1423	3.1423
H4	1.0879	2.0927	3.1423		1.7714	1.7714
H5	1.0879	2.0927	3.1423	1.7714		1.7714
H6	1.0879	2.0927	3.1423	1.7714	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.941
C2	C1	H5	109.941	C2	C1	H6	109.941
H4	C1	H5	108.998	H4	C1	H6	108.998
H5	C1	H6	108.998

Number	Element	Mulliken
1	C	-0.100
2	C	0.288
3	N	-0.532
4	H	0.115
5	H	0.115
6	H	0.115

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: wB97X-D/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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<r²>	44.884
(<r²>)^1/2	6.700

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)