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	hartrees
Energy at 0K	-131.501892
Energy at 298.15K	-131.504585
HF Energy	-131.188105
Nuclear repulsion energy	57.746826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2951	3.45
2	A₁	2297	2226	0.13
3	A₁	1495	1449	8.33
4	A₁	892	864	3.18
5	E	3110	3014	3.58
5	E	3110	3014	3.58
6	E	1562	1513	11.34
6	E	1562	1513	11.34
7	E	1132	1097	2.11
7	E	1132	1097	2.11
8	E	423	410	0.00
8	E	423	410	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		1.4776	2.6505	1.0984	1.0984	1.0984
C2	1.4776		1.1729	2.1232	2.1232	2.1232
N3	2.6505	1.1729		3.1996	3.1996	3.1996
H4	1.0984	2.1232	3.1996		1.7861	1.7861
H5	1.0984	2.1232	3.1996	1.7861		1.7861
H6	1.0984	2.1232	3.1996	1.7861	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.150
C2	C1	H5	110.150	C2	C1	H6	110.150
H4	C1	H5	108.784	H4	C1	H6	108.784
H5	C1	H6	108.784

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)