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	hartrees
Energy at 0K	-132.530579
Energy at 298.15K
HF Energy	-132.424366
Nuclear repulsion energy	57.808446

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	3082	3082	4.22	133.98	0.00	0.00
2	A₁	2247	2247	1.33	34.01	0.29	0.45
3	A₁	1488	1488	7.39	14.61	0.63	0.77
4	A₁	930	930	2.79	4.47	0.20	0.33
5	E	3164	3164	3.41	67.74	0.75	0.86
5	E	3164	3164	3.41	67.74	0.75	0.86
6	E	1539	1539	14.08	20.99	0.75	0.86
6	E	1539	1539	14.08	20.99	0.75	0.86
7	E	1114	1114	2.70	0.17	0.75	0.86
7	E	1114	1114	2.70	0.17	0.75	0.86
8	E	351	351	0.01	4.89	0.75	0.86
8	E	351	351	0.01	4.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.189
C2	0.000	0.000	0.276
N3	0.000	0.000	1.457
H4	0.000	1.024	-1.572
H5	0.887	-0.512	-1.572
H6	-0.887	-0.512	-1.572

	C1	C2	N3	H4	H5	H6
C1		1.4649	2.6460	1.0937	1.0937	1.0937
C2	1.4649		1.1812	2.1129	2.1129	2.1129
N3	2.6460	1.1812		3.1976	3.1976	3.1976
H4	1.0937	2.1129	3.1976		1.7743	1.7743
H5	1.0937	2.1129	3.1976	1.7743		1.7743
H6	1.0937	2.1129	3.1976	1.7743	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.504
C2	C1	H5	110.504	C2	C1	H6	110.504
H4	C1	H5	108.419	H4	C1	H6	108.419
H5	C1	H6	108.419

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULLultrafine/6-31G

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: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)