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	hartrees
Energy at 0K	-429.673942
Energy at 298.15K	-429.675113
HF Energy	-428.632431
Nuclear repulsion energy	230.877388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2207	2092	65.43
2	A₁	1260	1194	353.74
3	A₁	820	778	3.63
4	A₁	531	503	6.26
5	E	1226	1162	356.11
5	E	1226	1162	356.11
6	E	633	600	1.10
6	E	633	600	1.10
7	E	468	444	2.08
7	E	468	444	2.08
8	E	186	176	6.24
8	E	186	176	6.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.323
C2	0.000	0.000	1.156
N3	0.000	0.000	2.325
F4	0.000	1.250	-0.788
F5	1.082	-0.625	-0.788
F6	-1.082	-0.625	-0.788

	C1	C2	N3	F4	F5	F6
C1		1.4790	2.6484	1.3335	1.3335	1.3335
C2	1.4790		1.1694	2.3108	2.3108	2.3108
N3	2.6484	1.1694		3.3546	3.3546	3.3546
F4	1.3335	2.3108	3.3546		2.1649	2.1649
F5	1.3335	2.3108	3.3546	2.1649		2.1649
F6	1.3335	2.3108	3.3546	2.1649	2.1649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.392
C2	C1	F5	110.392	C2	C1	F6	110.392
F4	C1	F5	108.535	F4	C1	F6	108.535
F5	C1	F6	108.535

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

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

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