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	hartrees
Energy at 0K	-132.718442
Energy at 298.15K	-132.720999
HF Energy	-132.718442
Nuclear repulsion energy	58.404416

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	2998	2953	4.79	205.91	0.01	0.01
2	A₁	2287	2252	9.00	86.00	0.15	0.27
3	A₁	1378	1357	1.66	7.73	0.38	0.55
4	A₁	912	898	0.54	5.40	0.05	0.09
5	E	3069	3022	1.74	62.76	0.75	0.86
5	E	3069	3022	1.74	62.73	0.75	0.86
6	E	1444	1422	9.82	5.50	0.75	0.86
6	E	1444	1422	9.82	5.46	0.75	0.86
7	E	1036	1020	1.56	0.09	0.75	0.86
7	E	1036	1020	1.56	0.09	0.75	0.86
8	E	367	361	0.33	1.27	0.75	0.86
8	E	367	361	0.33	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.279
N3	0.000	0.000	1.437
H4	0.000	1.027	-1.555
H5	0.889	-0.513	-1.555
H6	-0.889	-0.513	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4564	2.6152	1.0939	1.0939	1.0939
C2	1.4564		1.1588	2.1017	2.1017	2.1017
N3	2.6152	1.1588		3.1639	3.1639	3.1639
H4	1.0939	2.1017	3.1639		1.7783	1.7783
H5	1.0939	2.1017	3.1639	1.7783		1.7783
H6	1.0939	2.1017	3.1639	1.7783	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.187
C2	C1	H5	110.187	C2	C1	H6	110.187
H4	C1	H5	108.746	H4	C1	H6	108.746
H5	C1	H6	108.746

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/aug-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	-0.247
2	C	0.131
3	N	-0.399
4	H	0.172
5	H	0.172
6	H	0.172

	x	y	z	Total
	0.000	0.000	-3.988	3.988
CHELPG
AIM
ESP

<r²>	45.354
(<r²>)^1/2	6.735

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)