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	hartrees
Energy at 0K	-132.389884
Energy at 298.15K	-132.392463
HF Energy	-131.935592
Nuclear repulsion energy	57.836603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	3095	5.13
2	A₁	2353	2353	0.77
3	A₁	1419	1419	0.38
4	A₁	940	940	2.39
5	E	3191	3191	1.60
5	E	3191	3191	1.60
6	E	1481	1481	9.47
6	E	1481	1481	9.47
7	E	1063	1063	1.25
7	E	1063	1063	1.25
8	E	370	370	0.30
8	E	370	370	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.193
C2	0.000	0.000	0.282
N3	0.000	0.000	1.452
H4	0.000	1.035	-1.568
H5	0.897	-0.518	-1.568
H6	-0.897	-0.518	-1.568

	C1	C2	N3	H4	H5	H6
C1		1.4751	2.6445	1.1010	1.1010	1.1010
C2	1.4751		1.1694	2.1199	2.1199	2.1199
N3	2.6445	1.1694		3.1919	3.1919	3.1919
H4	1.1010	2.1199	3.1919		1.7930	1.7930
H5	1.1010	2.1199	3.1919	1.7930		1.7930
H6	1.1010	2.1199	3.1919	1.7930	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.909
C2	C1	H5	109.909	C2	C1	H6	109.909
H4	C1	H5	109.030	H4	C1	H6	109.030
H5	C1	H6	109.030

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)