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	hartrees
Energy at 0K	-132.354801
Energy at 298.15K	-132.357450
HF Energy	-131.955082
Nuclear repulsion energy	58.588118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	2909	3.90
2	A₁	2448	2265	4.07
3	A₁	1483	1372	3.35
4	A₁	955	883	4.25
5	E	3228	2987	2.50
5	E	3228	2987	2.50
6	E	1543	1428	12.43
6	E	1543	1428	12.43
7	E	1113	1029	1.99
7	E	1113	1029	1.99
8	E	396	366	0.49
8	E	396	366	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.284
N3	0.000	0.000	1.433
H4	0.000	1.022	-1.551
H5	0.885	-0.511	-1.551
H6	-0.885	-0.511	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4637	2.6123	1.0874	1.0874	1.0874
C2	1.4637		1.1486	2.1002	2.1002	2.1002
N3	2.6123	1.1486		3.1536	3.1536	3.1536
H4	1.0874	2.1002	3.1536		1.7705	1.7705
H5	1.0874	2.1002	3.1536	1.7705		1.7705
H6	1.0874	2.1002	3.1536	1.7705	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.948
C2	C1	H5	109.948	C2	C1	H6	109.948
H4	C1	H5	108.990	H4	C1	H6	108.990
H5	C1	H6	108.990

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)