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	hartrees
Energy at 0K	-132.703673
Energy at 298.15K	-132.706242
HF Energy	-132.703673
Nuclear repulsion energy	58.289725

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	2996	2953	5.60	163.26	0.00	0.00
2	A₁	2293	2260	7.22	58.89	0.27	0.43
3	A₁	1380	1360	2.99	10.23	0.61	0.76
4	A₁	914	901	0.76	3.67	0.14	0.25
5	E	3069	3025	3.68	71.57	0.75	0.86
5	E	3069	3025	3.68	71.57	0.75	0.86
6	E	1447	1427	10.60	11.21	0.75	0.86
6	E	1447	1427	10.60	11.21	0.75	0.86
7	E	1037	1023	2.68	0.00	0.75	0.86
7	E	1037	1023	2.68	0.00	0.75	0.86
8	E	374	368	0.09	3.44	0.75	0.86
8	E	374	368	0.09	3.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.279
N3	0.000	0.000	1.440
H4	0.000	1.028	-1.559
H5	0.891	-0.514	-1.559
H6	-0.891	-0.514	-1.559

	C1	C2	N3	H4	H5	H6
C1		1.4582	2.6200	1.0960	1.0960	1.0960
C2	1.4582		1.1618	2.1055	2.1055	2.1055
N3	2.6200	1.1618		3.1704	3.1704	3.1704
H4	1.0960	2.1055	3.1704		1.7811	1.7811
H5	1.0960	2.1055	3.1704	1.7811		1.7811
H6	1.0960	2.1055	3.1704	1.7811	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.233
C2	C1	H5	110.233	C2	C1	H6	110.233
H4	C1	H5	108.698	H4	C1	H6	108.698
H5	C1	H6	108.698

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/6-311G**

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	-0.251
2	C	0.021
3	N	-0.246
4	H	0.158
5	H	0.158
6	H	0.158

	x	y	z	Total
	0.000	0.000	-3.840	3.840
CHELPG
AIM
ESP

<r²>	45.317
(<r²>)^1/2	6.732

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)