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	hartrees
Energy at 0K	-132.654755
Energy at 298.15K	-132.657335
HF Energy	-131.982020
Nuclear repulsion energy	58.538465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3079	2973
2	A₁	2320	2240
3	A₁	1419	1370
4	A₁	934	902
5	E	3165	3056
5	E	3164	3055
6	E	1494	1443
6	E	1494	1443
7	E	1068	1031
7	E	1067	1030
8	E	371	358
8	E	370	357

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.279
N3	0.000	0.000	1.435
H4	0.000	1.021	-1.549
H5	0.884	-0.511	-1.549
H6	-0.884	-0.511	-1.549

	C1	C2	N3	H4	H5	H6
C1		1.4581	2.6139	1.0859	1.0859	1.0859
C2	1.4581		1.1558	2.0937	2.0937	2.0937
N3	2.6139	1.1558		3.1535	3.1535	3.1535
H4	1.0859	2.0937	3.1535		1.7685	1.7685
H5	1.0859	2.0937	3.1535	1.7685		1.7685
H6	1.0859	2.0937	3.1535	1.7685	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.904
C2	C1	H5	109.904	C2	C1	H6	109.904
H4	C1	H5	109.035	H4	C1	H6	109.035
H5	C1	H6	109.035

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)