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	hartrees
Energy at 0K	-132.369723
Energy at 298.15K	-132.372286
HF Energy	-131.933001
Nuclear repulsion energy	57.679648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2959	4.03
2	A₁	2212	2102	0.30
3	A₁	1410	1340	1.00
4	A₁	943	896	1.19
5	E	3221	3061	0.45
5	E	3221	3061	0.45
6	E	1479	1405	10.45
6	E	1479	1405	10.45
7	E	1058	1006	1.90
7	E	1058	1006	1.90
8	E	363	345	0.15
8	E	363	345	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.192
C2	0.000	0.000	0.275
N3	0.000	0.000	1.459
H4	0.000	1.033	-1.569
H5	0.894	-0.516	-1.569
H6	-0.894	-0.516	-1.569

	C1	C2	N3	H4	H5	H6
C1		1.4677	2.6510	1.0992	1.0992	1.0992
C2	1.4677		1.1833	2.1135	2.1135	2.1135
N3	2.6510	1.1833		3.1987	3.1987	3.1987
H4	1.0992	2.1135	3.1987		1.7888	1.7888
H5	1.0992	2.1135	3.1987	1.7888		1.7888
H6	1.0992	2.1135	3.1987	1.7888	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.024
C2	C1	H5	110.024	C2	C1	H6	110.024
H4	C1	H5	108.913	H4	C1	H6	108.913
H5	C1	H6	108.913

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)