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	hartrees
Energy at 0K	-132.777325
Energy at 298.15K	-132.779890
HF Energy	-132.777325
Nuclear repulsion energy	58.162475

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	3047	2947	4.88	201.16	0.00	0.01
2	A₁	2330	2254	9.09	76.86	0.16	0.28
3	A₁	1388	1343	0.84	6.47	0.40	0.57
4	A₁	930	900	1.30	5.82	0.06	0.11
5	E	3129	3027	2.33	61.80	0.75	0.86
5	E	3129	3027	2.33	61.80	0.75	0.86
6	E	1459	1411	9.37	5.75	0.75	0.86
6	E	1459	1411	9.37	5.75	0.75	0.86
7	E	1043	1008	0.92	0.08	0.75	0.86
7	E	1043	1008	0.92	0.08	0.75	0.86
8	E	367	355	0.29	1.56	0.75	0.86
8	E	367	355	0.29	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.279
N3	0.000	0.000	1.443
H4	0.000	1.032	-1.557
H5	0.894	-0.516	-1.557
H6	-0.894	-0.516	-1.557

	C1	C2	N3	H4	H5	H6
C1		1.4623	2.6269	1.0977	1.0977	1.0977
C2	1.4623		1.1646	2.1062	2.1062	2.1062
N3	2.6269	1.1646		3.1731	3.1731	3.1731
H4	1.0977	2.1062	3.1731		1.7878	1.7878
H5	1.0977	2.1062	3.1731	1.7878		1.7878
H6	1.0977	2.1062	3.1731	1.7878	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.898
C2	C1	H5	109.898	C2	C1	H6	109.898
H4	C1	H5	109.041	H4	C1	H6	109.041
H5	C1	H6	109.041

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.481
2	C	-0.103
3	N	-0.307
4	H	-0.024
5	H	-0.024
6	H	-0.024

	x	y	z	Total
	0.000	0.000	-4.009	4.009
CHELPG
AIM
ESP

<r²>	45.612
(<r²>)^1/2	6.754

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)