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	hartrees
Energy at 0K	-132.642360
Energy at 298.15K	-132.644975
HF Energy	-132.642360
Nuclear repulsion energy	58.754358

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	3070	3070	1.69	176.41	0.00	0.00
2	A₁	2393	2393	11.57	65.08	0.22	0.36
3	A₁	1402	1402	3.36	5.47	0.51	0.68
4	A₁	950	950	1.04	4.44	0.08	0.14
5	E	3151	3151	0.22	58.14	0.75	0.86
5	E	3151	3151	0.22	58.14	0.75	0.86
6	E	1466	1466	11.56	6.89	0.75	0.86
6	E	1466	1466	11.56	6.89	0.75	0.86
7	E	1054	1054	2.52	0.02	0.75	0.86
7	E	1054	1054	2.52	0.02	0.75	0.86
8	E	390	390	0.39	2.61	0.75	0.86
8	E	390	390	0.39	2.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.171
C2	0.000	0.000	0.279
N3	0.000	0.000	1.428
H4	0.000	1.024	-1.546
H5	0.887	-0.512	-1.546
H6	-0.887	-0.512	-1.546

	C1	C2	N3	H4	H5	H6
C1		1.4498	2.5988	1.0902	1.0902	1.0902
C2	1.4498		1.1490	2.0919	2.0919	2.0919
N3	2.5988	1.1490		3.1445	3.1445	3.1445
H4	1.0902	2.0919	3.1445		1.7735	1.7735
H5	1.0902	2.0919	3.1445	1.7735		1.7735
H6	1.0902	2.0919	3.1445	1.7735	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.082
C2	C1	H5	110.082	C2	C1	H6	110.082
H4	C1	H5	108.854	H4	C1	H6	108.854
H5	C1	H6	108.854

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.110
2	C	-0.258
3	N	-0.006
4	H	0.125
5	H	0.125
6	H	0.125

	x	y	z	Total
	0.000	0.000	-4.019	4.019
CHELPG
AIM
ESP

<r²>	44.880
(<r²>)^1/2	6.699

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)