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	hartrees
Energy at 0K	-131.501892
Energy at 298.15K	-131.504580
HF Energy	-131.188095
Nuclear repulsion energy	57.740051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	2927	3.44
2	A₁	2297	2207	0.14
3	A₁	1494	1436	8.32
4	A₁	891	856	3.20
5	E	3111	2990	3.56
5	E	3111	2990	3.56
6	E	1561	1501	11.33
6	E	1561	1501	11.33
7	E	1132	1088	2.10
7	E	1132	1088	2.10
8	E	423	406	0.00
8	E	423	406	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.195
C2	0.000	0.000	0.283
N3	0.000	0.000	1.456
H4	0.000	1.031	-1.573
H5	0.893	-0.516	-1.573
H6	-0.893	-0.516	-1.573

	C1	C2	N3	H4	H5	H6
C1		1.4782	2.6511	1.0983	1.0983	1.0983
C2	1.4782		1.1729	2.1234	2.1234	2.1234
N3	2.6511	1.1729		3.1998	3.1998	3.1998
H4	1.0983	2.1234	3.1998		1.7861	1.7861
H5	1.0983	2.1234	3.1998	1.7861		1.7861
H6	1.0983	2.1234	3.1998	1.7861	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.131
C2	C1	H5	110.131	C2	C1	H6	110.131
H4	C1	H5	108.803	H4	C1	H6	108.803
H5	C1	H6	108.803

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)