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	hartrees
Energy at 0K	-429.891551
Energy at 298.15K	-429.892728
HF Energy	-428.658343
Nuclear repulsion energy	231.378867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2202	2095	61.30
2	A₁	1262	1201	328.50
3	A₁	822	782	3.85
4	A₁	530	504	6.15
5	E	1236	1176	319.97
5	E	1236	1176	319.97
6	E	631	601	0.50
6	E	631	601	0.50
7	E	469	446	2.95
7	E	469	446	2.95
8	E	189	180	6.79
8	E	189	180	6.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.293
C2	0.000	0.000	1.126
N3	0.000	0.000	2.354
F4	0.000	1.328	-0.795
F5	1.150	-0.664	-0.795
F6	-1.150	-0.664	-0.795

	C1	C2	N3	F4	F5	F6
C1		1.4189	2.6468	1.4195	1.4195	1.4195
C2	1.4189		1.2278	2.3354	2.3354	2.3354
N3	2.6468	1.2278		3.4175	3.4175	3.4175
F4	1.4195	2.3354	3.4175		2.2995	2.2995
F5	1.4195	2.3354	3.4175	2.2995		2.2995
F6	1.4195	2.3354	3.4175	2.2995	2.2995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.725
C2	C1	F5	110.725	C2	C1	F6	110.725
F4	C1	F5	108.189	F4	C1	F6	108.189
F5	C1	F6	108.189

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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