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	hartrees
Energy at 0K	-132.637691
Energy at 298.15K	-132.640302
HF Energy	-132.637691
Nuclear repulsion energy	58.746345

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	3068	2948	1.70	169.17	0.00	0.00
2	A₁	2393	2300	11.49	61.97	0.23	0.37
3	A₁	1401	1346	3.50	6.07	0.52	0.68
4	A₁	948	911	1.02	4.15	0.09	0.16
5	E	3148	3025	0.32	59.58	0.75	0.86
5	E	3148	3025	0.32	59.57	0.75	0.86
6	E	1465	1408	11.31	7.14	0.75	0.86
6	E	1465	1408	11.31	7.14	0.75	0.86
7	E	1052	1011	2.67	0.03	0.75	0.86
7	E	1052	1011	2.67	0.03	0.75	0.86
8	E	386	371	0.33	2.31	0.75	0.86
8	E	386	371	0.33	2.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.171
C2	0.000	0.000	0.278
N3	0.000	0.000	1.428
H4	0.000	1.024	-1.546
H5	0.887	-0.512	-1.546
H6	-0.887	-0.512	-1.546

	C1	C2	N3	H4	H5	H6
C1		1.4498	2.5991	1.0903	1.0903	1.0903
C2	1.4498		1.1494	2.0919	2.0919	2.0919
N3	2.5991	1.1494		3.1449	3.1449	3.1449
H4	1.0903	2.0919	3.1449		1.7737	1.7737
H5	1.0903	2.0919	3.1449	1.7737		1.7737
H6	1.0903	2.0919	3.1449	1.7737	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.081
C2	C1	H5	110.081	C2	C1	H6	110.081
H4	C1	H5	108.854	H4	C1	H6	108.854
H5	C1	H6	108.854

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBE1PBE/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	-0.262
2	C	-0.094
3	N	-0.056
4	H	0.138
5	H	0.138
6	H	0.138

	x	y	z	Total
	0.000	0.000	-3.965	3.965
CHELPG
AIM
ESP

<r²>	44.828
(<r²>)^1/2	6.695

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)