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	hartrees
Energy at 0K	-132.032276
Energy at 298.15K	-132.035025
HF Energy	-132.032276
Nuclear repulsion energy	58.108311

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	3054	2959	2.14	121.77	0.00	0.00
2	A₁	2321	2248	2.09	35.44	0.31	0.47
3	A₁	1476	1430	11.82	17.59	0.62	0.76
4	A₁	916	888	1.70	3.23	0.19	0.32
5	E	3122	3025	2.22	67.23	0.75	0.86
5	E	3122	3025	2.22	67.23	0.75	0.86
6	E	1545	1497	13.82	21.85	0.75	0.86
6	E	1545	1497	13.82	21.85	0.75	0.86
7	E	1118	1083	3.96	0.00	0.75	0.86
7	E	1118	1083	3.96	0.00	0.75	0.86
8	E	454	440	0.28	3.82	0.75	0.86
8	E	454	440	0.28	3.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.277
N3	0.000	0.000	1.446
H4	0.000	1.029	-1.562
H5	0.891	-0.515	-1.562
H6	-0.891	-0.515	-1.562

	C1	C2	N3	H4	H5	H6
C1		1.4597	2.6289	1.0965	1.0965	1.0965
C2	1.4597		1.1692	2.1067	2.1067	2.1067
N3	2.6289	1.1692		3.1787	3.1787	3.1787
H4	1.0965	2.1067	3.1787		1.7825	1.7825
H5	1.0965	2.1067	3.1787	1.7825		1.7825
H6	1.0965	2.1067	3.1787	1.7825	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.196
C2	C1	H5	110.196	C2	C1	H6	110.196
H4	C1	H5	108.736	H4	C1	H6	108.736
H5	C1	H6	108.736

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: TPSSh/3-21G

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	-0.642
2	C	0.336
3	N	-0.493
4	H	0.266
5	H	0.266
6	H	0.266

	x	y	z	Total
	0.000	0.000	-3.642	3.642
CHELPG
AIM
ESP

<r²>	45.458
(<r²>)^1/2	6.742

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)