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	hartrees
Energy at 0K	-132.404573
Energy at 298.15K	-132.407061
HF Energy	-131.932295
Nuclear repulsion energy	57.924442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3110	2985
2	A₁	2298	2205
3	A₁	1449	1390
4	A₁	925	888
5	E	3204	3074
5	E	3204	3074
6	E	1515	1454
6	E	1515	1453
7	E	1076	1032
7	E	1076	1032
8	E	329	316
8	E	329	316

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.193
C2	0.000	0.000	0.279
N3	0.000	0.000	1.453
H4	0.000	1.026	-1.561
H5	0.888	-0.513	-1.561
H6	-0.888	-0.513	-1.561

	C1	C2	N3	H4	H5	H6
C1		1.4721	2.6456	1.0899	1.0899	1.0899
C2	1.4721		1.1735	2.1070	2.1070	2.1070
N3	2.6456	1.1735		3.1837	3.1837	3.1837
H4	1.0899	2.1070	3.1837		1.7767	1.7767
H5	1.0899	2.1070	3.1837	1.7767		1.7767
H6	1.0899	2.1070	3.1837	1.7767	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.752
C2	C1	H5	109.752	C2	C1	H6	109.752
H4	C1	H5	109.189	H4	C1	H6	109.189
H5	C1	H6	109.189

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)/6-31+G**

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(T)/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)