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	hartrees
Energy at 0K	-131.512541
Energy at 298.15K	-131.515213
HF Energy	-131.185983
Nuclear repulsion energy	57.507936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3044	2952
2	A₁	2173	2107
3	A₁	1491	1446
4	A₁	881	854
5	E	3112	3018
5	E	3112	3018
6	E	1561	1514
6	E	1561	1514
7	E	1128	1094
7	E	1128	1094
8	E	414	402
8	E	414	402

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.199
C2	0.000	0.000	0.280
N3	0.000	0.000	1.464
H4	0.000	1.031	-1.577
H5	0.893	-0.516	-1.577
H6	-0.893	-0.516	-1.577

	C1	C2	N3	H4	H5	H6
C1		1.4784	2.6623	1.0988	1.0988	1.0988
C2	1.4784		1.1839	2.1243	2.1243	2.1243
N3	2.6623	1.1839		3.2111	3.2111	3.2111
H4	1.0988	2.1243	3.2111		1.7866	1.7866
H5	1.0988	2.1243	3.2111	1.7866		1.7866
H6	1.0988	2.1243	3.2111	1.7866	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.156
C2	C1	H5	110.156	C2	C1	H6	110.156
H4	C1	H5	108.778	H4	C1	H6	108.778
H5	C1	H6	108.778

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)