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	hartrees
Energy at 0K	-132.499239
Energy at 298.15K	-132.501785
HF Energy	-131.972439
Nuclear repulsion energy	58.250688

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	3095	3095	2.16	185.90	0.00	0.00
2	A₁	2209	2209	0.14	52.22	0.14	0.25
3	A₁	1419	1419	1.15	3.56	0.43	0.60
4	A₁	934	934	0.98	6.42	0.06	0.11
5	E	3188	3188	0.13	50.58	0.75	0.86
5	E	3188	3188	0.13	50.58	0.75	0.86
6	E	1500	1500	10.29	4.80	0.75	0.86
6	E	1500	1500	10.29	4.80	0.75	0.86
7	E	1068	1068	1.32	0.05	0.75	0.86
7	E	1068	1068	1.32	0.05	0.75	0.86
8	E	357	357	0.52	1.06	0.75	0.86
8	E	357	357	0.52	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.275
N3	0.000	0.000	1.444
H4	0.000	1.022	-1.553
H5	0.885	-0.511	-1.553
H6	-0.885	-0.511	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4574	2.6269	1.0873	1.0873	1.0873
C2	1.4574		1.1695	2.0942	2.0942	2.0942
N3	2.6269	1.1695		3.1667	3.1667	3.1667
H4	1.0873	2.0942	3.1667		1.7708	1.7708
H5	1.0873	2.0942	3.1667	1.7708		1.7708
H6	1.0873	2.0942	3.1667	1.7708	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.908
C2	C1	H5	109.908	C2	C1	H6	109.908
H4	C1	H5	109.031	H4	C1	H6	109.031
H5	C1	H6	109.031

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/daug-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/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)