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	hartrees
Energy at 0K	-132.713418
Energy at 298.15K	-132.716019
HF Energy	-132.713418
Nuclear repulsion energy	58.405497

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	2937	3.04	161.72	0.00	0.00
2	A₁	2401	2287	12.09	65.32	0.22	0.36
3	A₁	1422	1355	4.18	8.25	0.69	0.82
4	A₁	939	895	2.24	4.05	0.12	0.22
5	E	3176	3025	0.56	67.19	0.75	0.86
5	E	3176	3025	0.57	67.19	0.75	0.86
6	E	1485	1414	13.43	10.70	0.75	0.86
6	E	1485	1414	13.41	10.70	0.75	0.86
7	E	1066	1015	2.37	0.00	0.75	0.86
7	E	1066	1015	2.36	0.00	0.75	0.86
8	E	383	365	0.17	5.03	0.75	0.86
8	E	383	365	0.17	5.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.280
N3	0.000	0.000	1.437
H4	0.000	1.027	-1.553
H5	0.889	-0.513	-1.553
H6	-0.889	-0.513	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4601	2.6176	1.0921	1.0921	1.0921
C2	1.4601		1.1574	2.1004	2.1004	2.1004
N3	2.6176	1.1574		3.1612	3.1612	3.1612
H4	1.0921	2.1004	3.1612		1.7782	1.7782
H5	1.0921	2.1004	3.1612	1.7782		1.7782
H6	1.0921	2.1004	3.1612	1.7782	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.931
C2	C1	H5	109.931	C2	C1	H6	109.931
H4	C1	H5	109.008	H4	C1	H6	109.008
H5	C1	H6	109.008

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: wB97X-D/6-31+G**

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	-0.492
2	C	0.326
3	N	-0.467
4	H	0.211
5	H	0.211
6	H	0.211

	x	y	z	Total
	0.000	0.000	-4.113	4.113
CHELPG
AIM
ESP

	x	y	z
x	2.995	0.000	0.000
y	0.000	2.995	-0.000
z	0.000	-0.000	5.645

<r²>	45.367
(<r²>)^1/2	6.736

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)