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	hartrees
Energy at 0K	-430.624401
Energy at 298.15K	-430.625567
HF Energy	-430.624401
Nuclear repulsion energy	230.913195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2393	2310	28.24
2	A₁	1220	1178	361.21
3	A₁	805	778	3.21
4	A₁	521	503	5.64
5	E	1177	1137	348.50
5	E	1177	1136	348.53
6	E	629	607	0.19
6	E	629	607	0.19
7	E	465	449	2.86
7	E	465	449	2.86
8	E	195	188	6.46
8	E	195	188	6.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.321
C2	0.000	0.000	1.161
N3	0.000	0.000	2.309
F4	0.000	1.254	-0.785
F5	1.086	-0.627	-0.785
F6	-1.086	-0.627	-0.785

	C1	C2	N3	F4	F5	F6
C1		1.4814	2.6295	1.3378	1.3378	1.3378
C2	1.4814		1.1481	2.3154	2.3154	2.3154
N3	2.6295	1.1481		3.3388	3.3388	3.3388
F4	1.3378	2.3154	3.3388		2.1728	2.1728
F5	1.3378	2.3154	3.3388	2.1728		2.1728
F6	1.3378	2.3154	3.3388	2.1728	2.1728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.328
C2	C1	F5	110.328	C2	C1	F6	110.328
F4	C1	F5	108.601	F4	C1	F6	108.601
F5	C1	F6	108.602

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

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

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