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	hartrees
Energy at 0K	-132.693676
Energy at 298.15K	-132.696265
HF Energy	-132.522354
Nuclear repulsion energy	58.511987

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	3076	2951	2.84	165.50	0.00	0.00
2	A₁	2303	2210	3.25	51.66	0.22	0.36
3	A₁	1423	1366	1.64	5.43	0.51	0.67
4	A₁	929	891	1.31	4.50	0.10	0.18
5	E	3153	3025	0.96	59.07	0.75	0.86
5	E	3153	3025	0.96	59.08	0.75	0.86
6	E	1491	1430	9.99	7.29	0.75	0.86
6	E	1491	1430	9.99	7.29	0.75	0.86
7	E	1069	1026	1.69	0.01	0.75	0.86
7	E	1069	1026	1.69	0.01	0.75	0.86
8	E	373	358	0.39	2.27	0.75	0.86
8	E	373	358	0.39	2.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.279
N3	0.000	0.000	1.436
H4	0.000	1.021	-1.551
H5	0.885	-0.511	-1.551
H6	-0.885	-0.511	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4568	2.6138	1.0874	1.0874	1.0874
C2	1.4568		1.1570	2.0956	2.0956	2.0956
N3	2.6138	1.1570		3.1567	3.1567	3.1567
H4	1.0874	2.0956	3.1567		1.7691	1.7691
H5	1.0874	2.0956	3.1567	1.7691		1.7691
H6	1.0874	2.0956	3.1567	1.7691	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.062
C2	C1	H5	110.062	C2	C1	H6	110.062
H4	C1	H5	108.874	H4	C1	H6	108.874
H5	C1	H6	108.874

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP/cc-pVTZ

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	-0.293
2	C	-0.099
3	N	-0.034
4	H	0.142
5	H	0.142
6	H	0.142

	x	y	z	Total
	0.000	0.000	-3.895	3.895
CHELPG
AIM
ESP

<r²>	45.244
(<r²>)^1/2	6.726

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)