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	hartrees
Energy at 0K	-132.685438
Energy at 298.15K
HF Energy	-132.520046
Nuclear repulsion energy	58.501129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3083	3083	3.57	167.70	0.00	0.00
2	A₁	2314	2314	3.05	52.33	0.22	0.37
3	A₁	1433	1433	2.43	6.41	0.61	0.76
4	A₁	931	931	1.72	3.83	0.11	0.20
5	E	3162	3162	1.30	61.53	0.75	0.86
5	E	3162	3162	1.30	61.53	0.75	0.86
6	E	1495	1495	11.67	9.63	0.75	0.86
6	E	1495	1495	11.67	9.63	0.75	0.86
7	E	1075	1075	1.34	0.04	0.75	0.86
7	E	1075	1075	1.34	0.04	0.75	0.86
8	E	372	372	0.25	4.53	0.75	0.86
8	E	372	372	0.25	4.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.279
N3	0.000	0.000	1.436
H4	0.000	1.022	-1.551
H5	0.885	-0.511	-1.551
H6	-0.885	-0.511	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4566	2.6138	1.0883	1.0883	1.0883
C2	1.4566		1.1572	2.0960	2.0960	2.0960
N3	2.6138	1.1572		3.1571	3.1571	3.1571
H4	1.0883	2.0960	3.1571		1.7706	1.7706
H5	1.0883	2.0960	3.1571	1.7706		1.7706
H6	1.0883	2.0960	3.1571	1.7706	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.056
C2	C1	H5	110.056	C2	C1	H6	110.056
H4	C1	H5	108.880	H4	C1	H6	108.880
H5	C1	H6	108.880

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)