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	hartrees
Energy at 0K	-132.541974
Energy at 298.15K	-132.544516
HF Energy	-131.971918
Nuclear repulsion energy	58.084758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3059	2977
2	A₁	2189	2130
3	A₁	1413	1375
4	A₁	917	892
5	E	3146	3061
5	E	3145	3061
6	E	1490	1450
6	E	1490	1450
7	E	1061	1032
7	E	1060	1032
8	E	354	344
8	E	354	344

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.277
N3	0.000	0.000	1.448
H4	0.000	1.026	-1.558
H5	0.888	-0.513	-1.558
H6	-0.888	-0.513	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4646	2.6353	1.0903	1.0903	1.0903
C2	1.4646		1.1707	2.1020	2.1020	2.1020
N3	2.6353	1.1707		3.1757	3.1757	3.1757
H4	1.0903	2.1020	3.1757		1.7762	1.7762
H5	1.0903	2.1020	3.1757	1.7762		1.7762
H6	1.0903	2.1020	3.1757	1.7762	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.853
C2	C1	H5	109.853	C2	C1	H6	109.853
H4	C1	H5	109.087	H4	C1	H6	109.087
H5	C1	H6	109.087

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4/aug-cc-pVTZ

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: MP4/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)