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	hartrees
Energy at 0K	-131.493465
Energy at 298.15K	-131.496151
HF Energy	-131.185840
Nuclear repulsion energy	57.601600

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	3100	2939	2.36	99.36	0.00	0.00
2	A₁	2160	2048	3.48	15.46	0.30	0.46
3	A₁	1513	1434	8.17	13.50	0.65	0.79
4	A₁	897	850	1.89	4.07	0.20	0.34
5	E	3172	3007	2.24	56.47	0.75	0.86
5	E	3172	3007	2.24	56.47	0.75	0.86
6	E	1585	1502	11.81	21.67	0.75	0.86
6	E	1585	1502	11.81	21.67	0.75	0.86
7	E	1147	1087	2.59	0.15	0.75	0.86
7	E	1147	1087	2.59	0.15	0.75	0.86
8	E	418	396	0.03	3.25	0.75	0.86
8	E	418	396	0.03	3.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.196
C2	0.000	0.000	0.276
N3	0.000	0.000	1.463
H4	0.000	1.027	-1.574
H5	0.889	-0.513	-1.574
H6	-0.889	-0.513	-1.574

	C1	C2	N3	H4	H5	H6
C1		1.4719	2.6583	1.0944	1.0944	1.0944
C2	1.4719		1.1863	2.1162	2.1162	2.1162
N3	2.6583	1.1863		3.2056	3.2056	3.2056
H4	1.0944	2.1162	3.2056		1.7786	1.7786
H5	1.0944	2.1162	3.2056	1.7786		1.7786
H6	1.0944	2.1162	3.2056	1.7786	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.229
C2	C1	H5	110.229	C2	C1	H6	110.229
H4	C1	H5	108.703	H4	C1	H6	108.703
H5	C1	H6	108.703

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)