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	hartrees
Energy at 0K	-132.675977
Energy at 298.15K	-132.678531
HF Energy	-132.675977
Nuclear repulsion energy	57.949176

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	2997	2972	5.60	162.56	0.00	0.00
2	A₁	2294	2275	7.56	55.33	0.27	0.43
3	A₁	1358	1347	1.00	10.91	0.56	0.72
4	A₁	922	914	0.67	4.24	0.16	0.27
5	E	3084	3058	1.73	74.60	0.75	0.86
5	E	3084	3058	1.73	74.60	0.75	0.86
6	E	1417	1405	9.65	13.34	0.75	0.86
6	E	1417	1405	9.64	13.34	0.75	0.86
7	E	1020	1012	2.45	0.01	0.75	0.86
7	E	1020	1012	2.45	0.01	0.75	0.86
8	E	370	367	0.05	2.69	0.75	0.86
8	E	370	367	0.05	2.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
C2	0.000	0.000	0.278
N3	0.000	0.000	1.449
H4	0.000	1.036	-1.567
H5	0.897	-0.518	-1.567
H6	-0.897	-0.518	-1.567

	C1	C2	N3	H4	H5	H6
C1		1.4625	2.6333	1.1040	1.1040	1.1040
C2	1.4625		1.1708	2.1156	2.1156	2.1156
N3	2.6333	1.1708		3.1885	3.1885	3.1885
H4	1.1040	2.1156	3.1885		1.7939	1.7939
H5	1.1040	2.1156	3.1885	1.7939		1.7939
H6	1.1040	2.1156	3.1885	1.7939	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.257
C2	C1	H5	110.257	C2	C1	H6	110.257
H4	C1	H5	108.674	H4	C1	H6	108.674
H5	C1	H6	108.674

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/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	0.033
2	C	-0.140
3	N	-0.122
4	H	0.077
5	H	0.077
6	H	0.077

	x	y	z	Total
	0.000	0.000	-3.694	3.694
CHELPG
AIM
ESP

<r²>	45.531
(<r²>)^1/2	6.748

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)