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	hartrees
Energy at 0K	-132.426630
Energy at 298.15K	-132.429223
HF Energy	-131.958014
Nuclear repulsion energy	58.180105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2941	5.07
2	A₁	2343	2235	1.01
3	A₁	1436	1371	0.95
4	A₁	931	888	2.67
5	E	3166	3021	2.84
5	E	3166	3021	2.84
6	E	1503	1434	9.67
6	E	1503	1434	9.67
7	E	1077	1028	0.89
7	E	1077	1028	0.89
8	E	374	357	0.40
8	E	374	357	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.283
N3	0.000	0.000	1.443
H4	0.000	1.028	-1.558
H5	0.891	-0.514	-1.558
H6	-0.891	-0.514	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4702	2.6308	1.0932	1.0932	1.0932
C2	1.4702		1.1605	2.1088	2.1088	2.1088
N3	2.6308	1.1605		3.1728	3.1728	3.1728
H4	1.0932	2.1088	3.1728		1.7813	1.7813
H5	1.0932	2.1088	3.1728	1.7813		1.7813
H6	1.0932	2.1088	3.1728	1.7813	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.823
C2	C1	H5	109.823	C2	C1	H6	109.823
H4	C1	H5	109.118	H4	C1	H6	109.118
H5	C1	H6	109.118

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD/6-311G**

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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All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: QCISD/6-311G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)