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	hartrees
Energy at 0K	-131.470197
Energy at 298.15K	-131.472937
HF Energy	-131.190093
Nuclear repulsion energy	58.141282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2929	2.42
2	A₁	2400	2259	0.25
3	A₁	1525	1436	9.39
4	A₁	920	866	4.46
5	E	3177	2991	2.60
5	E	3177	2991	2.60
6	E	1588	1495	12.46
6	E	1588	1495	12.46
7	E	1158	1090	2.51
7	E	1158	1090	2.51
8	E	441	415	0.00
8	E	441	415	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.283
N3	0.000	0.000	1.445
H4	0.000	1.026	-1.563
H5	0.889	-0.513	-1.563
H6	-0.889	-0.513	-1.563

	C1	C2	N3	H4	H5	H6
C1		1.4702	2.6321	1.0931	1.0931	1.0931
C2	1.4702		1.1619	2.1126	2.1126	2.1126
N3	2.6321	1.1619		3.1787	3.1787	3.1787
H4	1.0931	2.1126	3.1787		1.7776	1.7776
H5	1.0931	2.1126	3.1787	1.7776		1.7776
H6	1.0931	2.1126	3.1787	1.7776	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.138
C2	C1	H5	110.138	C2	C1	H6	110.138
H4	C1	H5	108.796	H4	C1	H6	108.796
H5	C1	H6	108.796

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CISD/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: CISD/3-21G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)