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	hartrees
Energy at 0K	-429.385319
Energy at 298.15K	-429.386503
HF Energy	-428.477327
Nuclear repulsion energy	231.014348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2476	2324	32.30
2	A₁	1309	1229	345.63
3	A₁	834	783	5.44
4	A₁	533	500	7.89
5	E	1320	1239	309.93
5	E	1320	1239	309.93
6	E	639	599	1.40
6	E	639	599	1.40
7	E	471	442	3.51
7	E	471	442	3.51
8	E	189	178	6.68
8	E	189	178	6.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.327
C2	0.000	0.000	1.158
N3	0.000	0.000	2.315
F4	0.000	1.252	-0.785
F5	1.085	-0.626	-0.785
F6	-1.085	-0.626	-0.785

	C1	C2	N3	F4	F5	F6
C1		1.4857	2.6426	1.3333	1.3333	1.3333
C2	1.4857		1.1569	2.3118	2.3118	2.3118
N3	2.6426	1.1569		3.3434	3.3434	3.3434
F4	1.3333	2.3118	3.3434		2.1692	2.1692
F5	1.3333	2.3118	3.3434	2.1692		2.1692
F6	1.3333	2.3118	3.3434	2.1692	2.1692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.064
C2	C1	F5	110.064	C2	C1	F6	110.064
F4	C1	F5	108.872	F4	C1	F6	108.872
F5	C1	F6	108.872

All results from a given calculation for CF₃CN (Acetonitrile, trifluoro-)

using model chemistry: MP3/6-31G*

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 CF3CN (Acetonitrile, trifluoro-)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for CF₃CN (Acetonitrile, trifluoro-)