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	hartrees
Energy at 0K	-22.818134
Energy at 298.15K	-22.820653
HF Energy	-22.398721
Nuclear repulsion energy	30.825150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2950	6.37
2	A₁	2159	2057	0.28
3	A₁	1447	1379	2.20
4	A₁	914	871	2.56
5	E	3202	3051	2.47
5	E	3202	3051	2.47
6	E	1517	1446	12.12
6	E	1517	1446	12.12
7	E	1078	1028	0.66
7	E	1078	1028	0.66
8	E	344	328	0.04
8	E	344	328	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
C2	0.000	0.000	0.345
N3	0.000	0.000	1.530
H4	0.000	1.029	-1.500
H5	0.891	-0.514	-1.500
H6	-0.891	-0.514	-1.500

	C1	C2	N3	H4	H5	H6
C1		1.4782	2.6632	1.0922	1.0922	1.0922
C2	1.4782		1.1850	2.1124	2.1124	2.1124
N3	2.6632	1.1850		3.1998	3.1998	3.1998
H4	1.0922	2.1124	3.1998		1.7819	1.7819
H5	1.0922	2.1124	3.1998	1.7819		1.7819
H6	1.0922	2.1124	3.1998	1.7819	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.621
C2	C1	H5	109.621	C2	C1	H6	109.621
H4	C1	H5	109.321	H4	C1	H6	109.321
H5	C1	H6	109.321

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/CEP-121G*

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: MP2/CEP-121G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)