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	hartrees
Energy at 0K	-132.622423
Energy at 298.15K	-132.625011
HF Energy	-132.477424
Nuclear repulsion energy	58.191197

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	3103	3103	3.15	130.82	0.00	0.00
2	A₁	2318	2318	1.96	39.75	0.30	0.46
3	A₁	1443	1443	1.69	11.03	0.62	0.77
4	A₁	937	937	1.91	3.93	0.20	0.34
5	E	3188	3188	1.65	64.97	0.75	0.86
5	E	3188	3188	1.65	64.97	0.75	0.86
6	E	1511	1511	9.53	16.47	0.75	0.86
6	E	1511	1511	9.53	16.47	0.75	0.86
7	E	1078	1078	2.36	0.11	0.75	0.86
7	E	1078	1078	2.36	0.11	0.75	0.86
8	E	376	376	0.57	3.86	0.75	0.86
8	E	376	376	0.57	3.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.278
N3	0.000	0.000	1.445
H4	0.000	1.023	-1.559
H5	0.886	-0.512	-1.559
H6	-0.886	-0.512	-1.559

	C1	C2	N3	H4	H5	H6
C1		1.4619	2.6291	1.0901	1.0901	1.0901
C2	1.4619		1.1671	2.1031	2.1031	2.1031
N3	2.6291	1.1671		3.1740	3.1740	3.1740
H4	1.0901	2.1031	3.1740		1.7726	1.7726
H5	1.0901	2.1031	3.1740	1.7726		1.7726
H6	1.0901	2.1031	3.1740	1.7726	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.142
C2	C1	H5	110.142	C2	C1	H6	110.142
H4	C1	H5	108.792	H4	C1	H6	108.792
H5	C1	H6	108.792

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP/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	-0.384
2	C	0.295
3	N	-0.420
4	H	0.170
5	H	0.170
6	H	0.170

	x	y	z	Total
	0.000	0.000	-3.784	3.784
CHELPG
AIM
ESP

<r²>	45.418
(<r²>)^1/2	6.739

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)