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	hartrees
Energy at 0K	-132.759147
Energy at 298.15K	-132.761749
HF Energy	-132.759147
Nuclear repulsion energy	58.313110

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	3062	2942	2.99	137.06	0.00	0.00
2	A₁	2380	2287	7.69	48.99	0.30	0.46
3	A₁	1421	1365	2.25	12.98	0.60	0.75
4	A₁	934	898	1.74	3.40	0.20	0.33
5	E	3139	3016	1.67	68.01	0.75	0.86
5	E	3139	3016	1.67	68.01	0.75	0.86
6	E	1485	1427	9.84	16.81	0.75	0.86
6	E	1485	1427	9.84	16.81	0.75	0.86
7	E	1064	1022	3.13	0.08	0.75	0.86
7	E	1064	1022	3.13	0.08	0.75	0.86
8	E	386	371	0.53	3.91	0.75	0.86
8	E	386	371	0.53	3.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.280
N3	0.000	0.000	1.440
H4	0.000	1.026	-1.559
H5	0.888	-0.513	-1.559
H6	-0.888	-0.513	-1.559

	C1	C2	N3	H4	H5	H6
C1		1.4605	2.6208	1.0935	1.0935	1.0935
C2	1.4605		1.1603	2.1058	2.1058	2.1058
N3	2.6208	1.1603		3.1698	3.1698	3.1698
H4	1.0935	2.1058	3.1698		1.7769	1.7769
H5	1.0935	2.1058	3.1698	1.7769		1.7769
H6	1.0935	2.1058	3.1698	1.7769	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.250
C2	C1	H5	110.250	C2	C1	H6	110.250
H4	C1	H5	108.682	H4	C1	H6	108.682
H5	C1	H6	108.682

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYP/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	-0.377
2	C	0.329
3	N	-0.457
4	H	0.168
5	H	0.168
6	H	0.168

	x	y	z	Total
	0.000	0.000	-3.828	3.828
CHELPG
AIM
ESP

<r²>	45.212
(<r²>)^1/2	6.724

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)