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	hartrees
Energy at 0K	-132.705718
Energy at 298.15K	-132.708331
HF Energy	-132.705718
Nuclear repulsion energy	58.359961

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	3089	3089	1.70	152.26	0.00	0.00
2	A₁	2442	2442	9.18	47.60	0.27	0.43
3	A₁	1386	1386	2.12	6.21	0.63	0.78
4	A₁	954	954	2.29	4.38	0.17	0.29
5	E	3183	3183	0.01	70.84	0.75	0.86
5	E	3183	3183	0.01	70.85	0.75	0.86
6	E	1449	1449	12.25	12.27	0.75	0.86
6	E	1449	1449	12.27	12.27	0.75	0.86
7	E	1047	1047	3.35	0.01	0.75	0.86
7	E	1047	1047	3.31	0.01	0.75	0.86
8	E	390	390	0.12	3.01	0.75	0.86
8	E	390	390	0.13	2.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.281
N3	0.000	0.000	1.437
H4	0.000	1.032	-1.553
H5	0.894	-0.516	-1.553
H6	-0.894	-0.516	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4619	2.6178	1.0970	1.0970	1.0970
C2	1.4619		1.1559	2.1045	2.1045	2.1045
N3	2.6178	1.1559		3.1631	3.1631	3.1631
H4	1.0970	2.1045	3.1631		1.7873	1.7873
H5	1.0970	2.1045	3.1631	1.7873		1.7873
H6	1.0970	2.1045	3.1631	1.7873	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.839
C2	C1	H5	109.839	C2	C1	H6	109.839
H4	C1	H5	109.101	H4	C1	H6	109.101
H5	C1	H6	109.101

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.032
2	C	-0.153
3	N	-0.110
4	H	0.099
5	H	0.099
6	H	0.099

	x	y	z	Total
	0.000	0.000	-3.758	3.758
CHELPG
AIM
ESP

	x	y	z
x	2.702	0.000	0.000
y	0.000	2.707	-0.002
z	0.000	-0.002	5.095

<r²>	45.143
(<r²>)^1/2	6.719

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)