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	hartrees
Energy at 0K	-132.716538
Energy at 298.15K	-132.719093
HF Energy	-132.716538
Nuclear repulsion energy	58.393348

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	2998	2956	4.59	178.65	0.00	0.01
2	A₁	2290	2258	7.86	65.77	0.23	0.38
3	A₁	1379	1360	2.06	8.42	0.48	0.65
4	A₁	912	899	0.57	4.20	0.09	0.16
5	E	3069	3026	2.35	65.35	0.75	0.86
5	E	3069	3026	2.35	65.32	0.75	0.86
6	E	1445	1425	9.42	7.88	0.75	0.86
6	E	1445	1425	9.42	7.88	0.75	0.86
7	E	1036	1021	1.88	0.01	0.75	0.86
7	E	1036	1021	1.88	0.01	0.75	0.86
8	E	366	361	0.19	2.20	0.75	0.86
8	E	366	361	0.19	2.20	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	1.438
H4	0.000	1.027	-1.556
H5	0.889	-0.513	-1.556
H6	-0.889	-0.513	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4566	2.6156	1.0940	1.0940	1.0940
C2	1.4566		1.1591	2.1022	2.1022	2.1022
N3	2.6156	1.1591		3.1647	3.1647	3.1647
H4	1.0940	2.1022	3.1647		1.7782	1.7782
H5	1.0940	2.1022	3.1647	1.7782		1.7782
H6	1.0940	2.1022	3.1647	1.7782	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.206
C2	C1	H5	110.206	C2	C1	H6	110.206
H4	C1	H5	108.727	H4	C1	H6	108.727
H5	C1	H6	108.727

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/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	-0.223
2	C	-0.099
3	N	-0.039
4	H	0.120
5	H	0.120
6	H	0.120

	x	y	z	Total
	0.000	0.000	-3.886	3.886
CHELPG
AIM
ESP

<r²>	45.242
(<r²>)^1/2	6.726

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)