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	hartrees
Energy at 0K	-132.528536
Energy at 298.15K	-132.531093
HF Energy	-131.971997
Nuclear repulsion energy	58.236533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3065	2907
2	A₁	2293	2176
3	A₁	1414	1341
4	A₁	921	873
5	E	3148	2987
5	E	3148	2986
6	E	1487	1411
6	E	1487	1411
7	E	1062	1007
7	E	1061	1007
8	E	361	342
8	E	360	342

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.186
C2	0.000	0.000	0.280
N3	0.000	0.000	1.443
H4	0.000	1.025	-1.556
H5	0.887	-0.512	-1.556
H6	-0.887	-0.512	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4663	2.6289	1.0894	1.0894	1.0894
C2	1.4663		1.1626	2.1027	2.1027	2.1027
N3	2.6289	1.1626		3.1690	3.1690	3.1690
H4	1.0894	2.1027	3.1690		1.7749	1.7749
H5	1.0894	2.1027	3.1690	1.7749		1.7749
H6	1.0894	2.1027	3.1690	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.842
C2	C1	H5	109.842	C2	C1	H6	109.842
H4	C1	H5	109.098	H4	C1	H6	109.098
H5	C1	H6	109.098

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)