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	hartrees
Energy at 0K	-132.713993
Energy at 298.15K	-132.716585
HF Energy	-132.527182
Nuclear repulsion energy	58.552766

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	3079	3079	2.74	172.71	0.00	0.00
2	A₁	2307	2307	3.52	54.75	0.21	0.35
3	A₁	1425	1425	1.53	4.80	0.50	0.67
4	A₁	932	932	1.34	4.80	0.09	0.16
5	E	3156	3156	0.76	57.50	0.75	0.86
5	E	3156	3156	0.76	57.50	0.75	0.86
6	E	1491	1491	10.33	7.03	0.75	0.86
6	E	1491	1491	10.33	7.03	0.75	0.86
7	E	1070	1070	1.57	0.00	0.75	0.86
7	E	1070	1070	1.57	0.00	0.75	0.86
8	E	377	377	0.47	2.58	0.75	0.86
8	E	377	377	0.47	2.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.279
N3	0.000	0.000	1.435
H4	0.000	1.021	-1.550
H5	0.884	-0.510	-1.550
H6	-0.884	-0.510	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4562	2.6121	1.0868	1.0868	1.0868
C2	1.4562		1.1559	2.0944	2.0944	2.0944
N3	2.6121	1.1559		3.1543	3.1543	3.1543
H4	1.0868	2.0944	3.1543		1.7684	1.7684
H5	1.0868	2.0944	3.1543	1.7684		1.7684
H6	1.0868	2.0944	3.1543	1.7684	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.044
C2	C1	H5	110.044	C2	C1	H6	110.044
H4	C1	H5	108.892	H4	C1	H6	108.892
H5	C1	H6	108.892

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)