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	hartrees
Energy at 0K	-132.362509
Energy at 298.15K	-132.365067
HF Energy	-131.932800
Nuclear repulsion energy	57.633396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2960	4.12
2	A₁	2208	2103	0.34
3	A₁	1408	1341	0.92
4	A₁	941	896	1.22
5	E	3214	3061	0.50
5	E	3214	3061	0.50
6	E	1477	1406	10.34
6	E	1477	1406	10.34
7	E	1057	1007	1.83
7	E	1057	1007	1.83
8	E	362	345	0.15
8	E	362	345	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.193
C2	0.000	0.000	0.276
N3	0.000	0.000	1.460
H4	0.000	1.034	-1.570
H5	0.895	-0.517	-1.570
H6	-0.895	-0.517	-1.570

	C1	C2	N3	H4	H5	H6
C1		1.4691	2.6531	1.1003	1.1003	1.1003
C2	1.4691		1.1840	2.1156	2.1156	2.1156
N3	2.6531	1.1840		3.2013	3.2013	3.2013
H4	1.1003	2.1156	3.2013		1.7905	1.7905
H5	1.1003	2.1156	3.2013	1.7905		1.7905
H6	1.1003	2.1156	3.2013	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.021
C2	C1	H5	110.021	C2	C1	H6	110.021
H4	C1	H5	108.915	H4	C1	H6	108.915
H5	C1	H6	108.915

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)