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	hartrees
Energy at 0K	-132.552110
Energy at 298.15K	-132.554689
HF Energy	-131.969928
Nuclear repulsion energy	58.412387

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	3110	2931	1.92	170.35	0.00	0.01
2	A₁	2230	2102	0.27	49.01	0.17	0.29
3	A₁	1425	1343	1.57	3.45	0.44	0.61
4	A₁	943	889	0.94	5.93	0.06	0.12
5	E	3203	3020	0.10	50.78	0.75	0.86
5	E	3203	3020	0.10	50.79	0.75	0.86
6	E	1501	1415	11.01	4.94	0.75	0.86
6	E	1501	1415	11.01	4.94	0.75	0.86
7	E	1067	1005	1.60	0.06	0.75	0.86
7	E	1067	1005	1.60	0.06	0.75	0.86
8	E	368	347	0.50	1.42	0.75	0.86
8	E	368	347	0.50	1.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.274
N3	0.000	0.000	1.440
H4	0.000	1.020	-1.551
H5	0.883	-0.510	-1.551
H6	-0.883	-0.510	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4527	2.6186	1.0855	1.0855	1.0855
C2	1.4527		1.1659	2.0902	2.0902	2.0902
N3	2.6186	1.1659		3.1595	3.1595	3.1595
H4	1.0855	2.0902	3.1595		1.7664	1.7664
H5	1.0855	2.0902	3.1595	1.7664		1.7664
H6	1.0855	2.0902	3.1595	1.7664	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.031
C2	C1	H5	110.031	C2	C1	H6	110.031
H4	C1	H5	108.905	H4	C1	H6	108.905
H5	C1	H6	108.905

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)