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	hartrees
Energy at 0K	-132.430456
Energy at 298.15K	-132.432990
HF Energy	-131.939631
Nuclear repulsion energy	57.613667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3053	2965
2	A₁	2267	2202
3	A₁	1389	1349
4	A₁	918	892
5	E	3145	3054
5	E	3145	3054
6	E	1460	1418
6	E	1460	1418
7	E	1044	1014
7	E	1044	1013
8	E	353	343
8	E	353	343

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.198
C2	0.000	0.000	0.281
N3	0.000	0.000	1.459
H4	0.000	1.037	-1.570
H5	0.898	-0.518	-1.570
H6	-0.898	-0.518	-1.570

	C1	C2	N3	H4	H5	H6
C1		1.4793	2.6565	1.1017	1.1017	1.1017
C2	1.4793		1.1772	2.1220	2.1220	2.1220
N3	2.6565	1.1772		3.2011	3.2011	3.2011
H4	1.1017	2.1220	3.2011		1.7961	1.7961
H5	1.1017	2.1220	3.2011	1.7961		1.7961
H6	1.1017	2.1220	3.2011	1.7961	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.733
C2	C1	H5	109.733	C2	C1	H6	109.733
H4	C1	H5	109.208	H4	C1	H6	109.208
H5	C1	H6	109.208

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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(T)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)