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	hartrees
Energy at 0K	-132.808044
Energy at 298.15K	-132.810634
HF Energy	-132.808044
Nuclear repulsion energy	58.536472

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	3045	2948	3.30	172.78	0.00	0.00
2	A₁	2341	2266	8.36	61.71	0.22	0.37
3	A₁	1413	1368	1.54	7.10	0.48	0.65
4	A₁	924	895	1.16	4.29	0.09	0.17
5	E	3117	3018	1.79	62.53	0.75	0.86
5	E	3117	3018	1.79	62.55	0.75	0.86
6	E	1484	1437	9.59	7.60	0.75	0.86
6	E	1484	1437	9.59	7.60	0.75	0.86
7	E	1060	1026	1.37	0.02	0.75	0.86
7	E	1060	1026	1.37	0.02	0.75	0.86
8	E	376	364	0.25	2.34	0.75	0.86
8	E	376	364	0.25	2.33	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	1.434
H4	0.000	1.025	-1.551
H5	0.888	-0.512	-1.551
H6	-0.888	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4564	2.6107	1.0909	1.0909	1.0909
C2	1.4564		1.1543	2.0976	2.0976	2.0976
N3	2.6107	1.1543		3.1555	3.1555	3.1555
H4	1.0909	2.0976	3.1555		1.7751	1.7751
H5	1.0909	2.0976	3.1555	1.7751		1.7751
H6	1.0909	2.0976	3.1555	1.7751	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.034
C2	C1	H5	110.034	C2	C1	H6	110.034
H4	C1	H5	108.902	H4	C1	H6	108.902
H5	C1	H6	108.902

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/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	-0.197
2	C	-0.083
3	N	-0.066
4	H	0.115
5	H	0.115
6	H	0.115

	x	y	z	Total
	0.000	0.000	-3.920	3.920
CHELPG
AIM
ESP

<r²>	45.077
(<r²>)^1/2	6.714

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)