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	hartrees
Energy at 0K	-132.664000
Energy at 298.15K	-132.666610
HF Energy	-132.664000
Nuclear repulsion energy	58.192210

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	3.27	137.48	0.00	0.00
2	A₁	2364	2364	8.40	42.42	0.31	0.47
3	A₁	1481	1481	13.03	13.88	0.64	0.78
4	A₁	951	951	3.28	3.89	0.19	0.33
5	E	3176	3176	1.96	69.37	0.75	0.86
5	E	3176	3176	1.96	69.38	0.75	0.86
6	E	1526	1526	17.66	20.58	0.75	0.86
6	E	1526	1526	17.65	20.59	0.75	0.86
7	E	1112	1112	4.35	0.05	0.75	0.86
7	E	1112	1112	4.35	0.05	0.75	0.86
8	E	379	379	0.00	5.44	0.75	0.86
8	E	379	379	0.00	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.277
N3	0.000	0.000	1.445
H4	0.000	1.025	-1.562
H5	0.887	-0.512	-1.562
H6	-0.887	-0.512	-1.562

	C1	C2	N3	H4	H5	H6
C1		1.4581	2.6259	1.0932	1.0932	1.0932
C2	1.4581		1.1677	2.1053	2.1053	2.1053
N3	2.6259	1.1677		3.1767	3.1767	3.1767
H4	1.0932	2.1053	3.1767		1.7746	1.7746
H5	1.0932	2.1053	3.1767	1.7746		1.7746
H6	1.0932	2.1053	3.1767	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.402
C2	C1	H5	110.402	C2	C1	H6	110.402
H4	C1	H5	108.525	H4	C1	H6	108.525
H5	C1	H6	108.525

All results from a given calculation for CH₃CN (Acetonitrile)

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

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	-0.523
2	C	0.132
3	N	-0.280
4	H	0.224
5	H	0.224
6	H	0.224

	x	y	z	Total
	0.000	0.000	-3.952	3.952
CHELPG
AIM
ESP

<r²>	45.449
(<r²>)^1/2	6.742

All results from a given calculation for CH3CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)