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	hartrees
Energy at 0K	-132.650238
Energy at 298.15K	-132.652839
HF Energy	-132.504201
Nuclear repulsion energy	58.383138

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	3084	3084	4.26	139.40	0.00	0.00
2	A₁	2307	2307	2.17	44.88	0.27	0.42
3	A₁	1445	1445	3.92	8.22	0.66	0.80
4	A₁	932	932	2.13	3.79	0.16	0.28
5	E	3162	3162	2.72	66.20	0.75	0.86
5	E	3162	3162	2.72	66.20	0.75	0.86
6	E	1511	1511	12.09	11.62	0.75	0.86
6	E	1511	1511	12.09	11.62	0.75	0.86
7	E	1083	1083	2.58	0.04	0.75	0.86
7	E	1083	1083	2.58	0.04	0.75	0.86
8	E	380	380	0.25	3.59	0.75	0.86
8	E	380	380	0.25	3.59	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	1.439
H4	0.000	1.023	-1.557
H5	0.886	-0.511	-1.557
H6	-0.886	-0.511	-1.557

	C1	C2	N3	H4	H5	H6
C1		1.4595	2.6191	1.0899	1.0899	1.0899
C2	1.4595		1.1596	2.1019	2.1019	2.1019
N3	2.6191	1.1596		3.1656	3.1656	3.1656
H4	1.0899	2.1019	3.1656		1.7713	1.7713
H5	1.0899	2.1019	3.1656	1.7713		1.7713
H6	1.0899	2.1019	3.1656	1.7713	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.227
C2	C1	H5	110.227	C2	C1	H6	110.227
H4	C1	H5	108.705	H4	C1	H6	108.705
H5	C1	H6	108.705

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.652
2	C	0.093
3	N	-0.235
4	H	0.265
5	H	0.265
6	H	0.265

	x	y	z	Total
	0.000	0.000	-3.823	3.823
CHELPG
AIM
ESP

<r²>	45.389
(<r²>)^1/2	6.737

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)