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	hartrees
Energy at 0K	-132.675712
Energy at 298.15K
HF Energy	-132.508585
Nuclear repulsion energy	58.400859

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	3078	3078	3.64	149.21	0.00	0.00
2	A₁	2308	2308	2.32	45.10	0.27	0.42
3	A₁	1426	1426	2.54	7.08	0.65	0.79
4	A₁	933	933	1.72	3.88	0.16	0.27
5	E	3157	3157	1.75	64.96	0.75	0.86
5	E	3157	3157	1.75	64.96	0.75	0.86
6	E	1493	1493	11.25	10.65	0.75	0.86
6	E	1493	1493	11.25	10.65	0.75	0.86
7	E	1072	1072	2.18	0.01	0.75	0.86
7	E	1072	1072	2.18	0.01	0.75	0.86
8	E	381	381	0.25	3.48	0.75	0.86
8	E	381	381	0.25	3.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.279
N3	0.000	0.000	1.438
H4	0.000	1.024	-1.554
H5	0.887	-0.512	-1.554
H6	-0.887	-0.512	-1.554

	C1	C2	N3	H4	H5	H6
C1		1.4588	2.6181	1.0902	1.0902	1.0902
C2	1.4588		1.1594	2.0996	2.0996	2.0996
N3	2.6181	1.1594		3.1627	3.1627	3.1627
H4	1.0902	2.0996	3.1627		1.7736	1.7736
H5	1.0902	2.0996	3.1627	1.7736		1.7736
H6	1.0902	2.0996	3.1627	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.073
C2	C1	H5	110.073	C2	C1	H6	110.073
H4	C1	H5	108.863	H4	C1	H6	108.863
H5	C1	H6	108.863

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)