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	hartrees
Energy at 0K	-132.817923
Energy at 298.15K	-132.820510
HF Energy	-132.817923
Nuclear repulsion energy	58.575305

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	3043	3043	3.40	184.99	0.00	0.01
2	A₁	2338	2338	8.11	66.42	0.20	0.33
3	A₁	1413	1413	1.42	6.53	0.40	0.57
4	A₁	925	925	1.10	4.74	0.07	0.14
5	E	3115	3115	1.53	60.08	0.75	0.86
5	E	3115	3115	1.53	60.08	0.75	0.86
6	E	1484	1484	9.74	6.12	0.75	0.86
6	E	1484	1484	9.75	6.12	0.75	0.86
7	E	1060	1060	1.25	0.05	0.75	0.86
7	E	1060	1060	1.25	0.05	0.75	0.86
8	E	376	376	0.34	1.95	0.75	0.86
8	E	376	376	0.34	1.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.280
N3	0.000	0.000	1.433
H4	0.000	1.024	-1.550
H5	0.887	-0.512	-1.550
H6	-0.887	-0.512	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4563	2.6093	1.0901	1.0901	1.0901
C2	1.4563		1.1530	2.0968	2.0968	2.0968
N3	2.6093	1.1530		3.1535	3.1535	3.1535
H4	1.0901	2.0968	3.1535		1.7740	1.7740
H5	1.0901	2.0968	3.1535	1.7740		1.7740
H6	1.0901	2.0968	3.1535	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.025
C2	C1	H5	110.025	C2	C1	H6	110.025
H4	C1	H5	108.912	H4	C1	H6	108.912
H5	C1	H6	108.912

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/cc-pVQZ

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	-0.479
2	C	0.049
3	N	-0.197
4	H	0.209
5	H	0.209
6	H	0.209

	x	y	z	Total
	0.000	0.000	-3.971	3.971
CHELPG
AIM
ESP

<r²>	45.095
(<r²>)^1/2	6.715

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)