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	hartrees
Energy at 0K	-132.640396
Energy at 298.15K	-132.642956
HF Energy	-132.488826
Nuclear repulsion energy	58.047933

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	3077	2959	3.59	193.35	0.00	0.01
2	A₁	2286	2198	3.61	66.07	0.17	0.29
3	A₁	1393	1340	0.98	4.66	0.41	0.58
4	A₁	932	897	1.52	6.38	0.07	0.13
5	E	3164	3043	0.98	57.01	0.75	0.86
5	E	3164	3043	0.98	57.01	0.75	0.86
6	E	1459	1404	10.06	5.28	0.75	0.86
6	E	1459	1404	10.06	5.28	0.75	0.86
7	E	1048	1008	1.34	0.08	0.75	0.86
7	E	1048	1008	1.34	0.08	0.75	0.86
8	E	363	350	0.46	1.58	0.75	0.86
8	E	363	350	0.46	1.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.186
C2	0.000	0.000	0.278
N3	0.000	0.000	1.447
H4	0.000	1.031	-1.560
H5	0.893	-0.515	-1.560
H6	-0.893	-0.515	-1.560

	C1	C2	N3	H4	H5	H6
C1		1.4648	2.6337	1.0965	1.0965	1.0965
C2	1.4648		1.1689	2.1080	2.1080	2.1080
N3	2.6337	1.1689		3.1794	3.1794	3.1794
H4	1.0965	2.1080	3.1794		1.7853	1.7853
H5	1.0965	2.1080	3.1794	1.7853		1.7853
H6	1.0965	2.1080	3.1794	1.7853	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.943
C2	C1	H5	109.943	C2	C1	H6	109.943
H4	C1	H5	108.996	H4	C1	H6	108.996
H5	C1	H6	108.996

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)