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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-759.375406
Energy at 298.15K
HF Energy	-758.983377
Nuclear repulsion energy	182.195239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	549	549	0.00
2	A₂"	424	424	23.89
3	E'	573	573	240.84
3	E'	573	573	240.84
4	E'	85i	85i	0.33
4	E'	85i	85i	0.33

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.741
F3	1.507	-0.870
F4	-1.507	-0.870

	Cl1	F2	F3	F4
Cl1		1.7406	1.7406	1.7406
F2	1.7406		3.0149	3.0149
F3	1.7406	3.0149		3.0149
F4	1.7406	3.0149	3.0149

All results from a given calculation for ClF₃ (Chlorine trifluoride)

using model chemistry: B2PLYP=FULLultrafine/cc-pV(T+d)Z

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-759.403192
Energy at 298.15K
HF Energy	-759.034242
Nuclear repulsion energy	194.955186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	761	761	54.50
2	A₁	532	532	3.65
3	A₁	318	318	12.56
4	B₁	333	333	17.17
5	B₂	721	721	473.59
6	B₂	425	425	0.19

Atom	y (Å)	z (Å)
Cl1	0.000	0.356
F2	0.000	-1.252
F3	1.707	0.290
F4	-1.707	0.290

	Cl1	F2	F3	F4
Cl1		1.6082	1.7083	1.7083
F2	1.6082		2.3003	2.3003
F3	1.7083	2.3003		3.4140
F4	1.7083	2.3003	3.4140

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	120.000		F2	Cl1	F4	120.000
F3	Cl1	F4	120.000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.776		F2	Cl1	F4	87.776
F3	Cl1	F4	175.551

All results from a given calculation for ClF3 (Chlorine trifluoride)

using model chemistry: B2PLYP=FULLultrafine/cc-pV(T+d)Z

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

All results from a given calculation for ClF₃ (Chlorine trifluoride)