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	hartrees
Energy at 0K	-132.730552
Energy at 298.15K	-132.733181
HF Energy	-132.730552
Nuclear repulsion energy	58.664532

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	3090	3090	1.24	145.83	0.00	0.00
2	A₁	2436	2436	9.15	50.37	0.27	0.42
3	A₁	1412	1412	4.04	5.74	0.70	0.82
4	A₁	945	945	2.38	3.83	0.16	0.27
5	E	3172	3172	0.15	60.64	0.75	0.86
5	E	3172	3172	0.16	60.62	0.75	0.86
6	E	1482	1482	12.59	9.79	0.75	0.86
6	E	1482	1482	12.60	9.73	0.75	0.86
7	E	1065	1065	3.11	0.01	0.75	0.86
7	E	1065	1065	3.12	0.01	0.75	0.86
8	E	393	393	0.24	3.74	0.75	0.86
8	E	393	393	0.24	3.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.282
N3	0.000	0.000	1.430
H4	0.000	1.025	-1.547
H5	0.888	-0.512	-1.547
H6	-0.888	-0.512	-1.547

	C1	C2	N3	H4	H5	H6
C1		1.4588	2.6063	1.0896	1.0896	1.0896
C2	1.4588		1.1475	2.0965	2.0965	2.0965
N3	2.6063	1.1475		3.1479	3.1479	3.1479
H4	1.0896	2.0965	3.1479		1.7750	1.7750
H5	1.0896	2.0965	3.1479	1.7750		1.7750
H6	1.0896	2.0965	3.1479	1.7750	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.858
C2	C1	H5	109.858	C2	C1	H6	109.858
H4	C1	H5	109.081	H4	C1	H6	109.081
H5	C1	H6	109.081

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: M06-2X/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	-0.345
2	C	0.065
3	N	-0.276
4	H	0.185
5	H	0.185
6	H	0.185

	x	y	z	Total
	0.000	0.000	-3.901	3.901
CHELPG
AIM
ESP

	x	y	z
x	2.763	0.000	0.000
y	0.000	2.767	-0.002
z	0.000	-0.002	5.190

<r²>	45.006
(<r²>)^1/2	6.709

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)