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	hartrees
Energy at 0K	-132.549762
Energy at 298.15K	-132.552348
HF Energy	-131.973140
Nuclear repulsion energy	58.506680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3111	2960	2.00	185.14	0.00	0.01
2	A₁	2240	2131	0.37	52.90	0.15	0.26
3	A₁	1420	1351	1.51	3.63	0.44	0.61
4	A₁	947	901	0.86	6.02	0.06	0.11
5	E	3189	3034	0.09	50.45	0.75	0.86
5	E	3189	3034	0.09	50.45	0.75	0.86
6	E	1504	1431	10.51	4.77	0.75	0.86
6	E	1504	1431	10.51	4.77	0.75	0.86
7	E	1071	1019	1.63	0.08	0.75	0.86
7	E	1071	1019	1.63	0.08	0.75	0.86
8	E	369	351	0.56	1.10	0.75	0.86
8	E	369	351	0.56	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.176
C2	0.000	0.000	0.273
N3	0.000	0.000	1.437
H4	0.000	1.019	-1.548
H5	0.883	-0.510	-1.548
H6	-0.883	-0.510	-1.548

	C1	C2	N3	H4	H5	H6
C1		1.4487	2.6133	1.0848	1.0848	1.0848
C2	1.4487		1.1646	2.0865	2.0865	2.0865
N3	2.6133	1.1646		3.1544	3.1544	3.1544
H4	1.0848	2.0865	3.1544		1.7651	1.7651
H5	1.0848	2.0865	3.1544	1.7651		1.7651
H6	1.0848	2.0865	3.1544	1.7651	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.054
C2	C1	H5	110.054	C2	C1	H6	110.054
H4	C1	H5	108.883	H4	C1	H6	108.883
H5	C1	H6	108.883

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)