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	hartrees
Energy at 0K	-131.067207
Energy at 298.15K	-131.069722
HF Energy	-131.067207
Nuclear repulsion energy	57.389685

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	3378	3378	2.56	47.89	0.00	0.00
2	A₁	2517	2517	7.67	15.07	0.24	0.38
3	A₁	1559	1559	0.67	10.04	0.69	0.81
4	A₁	977	977	2.06	3.59	0.26	0.42
5	E	3539	3539	5.50	30.80	0.75	0.86
5	E	3539	3539	5.55	30.91	0.75	0.86
6	E	1653	1653	8.48	16.88	0.75	0.86
6	E	1653	1653	8.46	16.83	0.75	0.86
7	E	1152	1152	3.80	0.27	0.75	0.86
7	E	1152	1152	3.79	0.27	0.75	0.86
8	E	391	391	0.50	1.97	0.75	0.86
8	E	391	391	0.50	2.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.205
C2	0.000	0.000	0.284
N3	0.000	0.000	1.467
H4	0.000	1.033	-1.580
H5	0.894	-0.516	-1.580
H6	-0.894	-0.516	-1.580

	C1	C2	N3	H4	H5	H6
C1		1.4884	2.6713	1.0987	1.0987	1.0987
C2	1.4884		1.1830	2.1306	2.1306	2.1306
N3	2.6713	1.1830		3.2169	3.2169	3.2169
H4	1.0987	2.1306	3.2169		1.7885	1.7885
H5	1.0987	2.1306	3.2169	1.7885		1.7885
H6	1.0987	2.1306	3.2169	1.7885	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.976
C2	C1	H5	109.976	C2	C1	H6	109.976
H4	C1	H5	108.962	H4	C1	H6	108.962
H5	C1	H6	108.962

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: M06-2X/STO-3G

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	-0.220
2	C	0.070
3	N	-0.186
4	H	0.112
5	H	0.112
6	H	0.112

	x	y	z	Total
	0.000	0.000	-3.005	3.005
CHELPG
AIM
ESP

	x	y	z
x	1.199	0.000	0.000
y	0.000	1.203	-0.002
z	0.000	-0.002	2.959

<r²>	45.652
(<r²>)^1/2	6.757

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)