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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	-758.689198
Energy at 298.15K
HF Energy	-757.588946
Nuclear repulsion energy	182.892379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	542	524
2	A₂"	431	417
3	E'	568	549
3	E'	568	549
4	E'	123i	119i
4	E'	123i	119i

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.734
F3	1.502	-0.867
F4	-1.502	-0.867

	Cl1	F2	F3	F4
Cl1		1.7339	1.7339	1.7339
F2	1.7339		3.0031	3.0031
F3	1.7339	3.0031		3.0031
F4	1.7339	3.0031	3.0031

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

using model chemistry: CCSD(T)/cc-pCVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-758.726068
Energy at 298.15K	-758.727495
HF Energy	-757.665855
Nuclear repulsion energy	196.167599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	766	740
2	A₁	546	527
3	A₁	339	328
4	B₁	337	325
5	B₂	737	712
6	B₂	443	428

Atom	y (Å)	z (Å)
Cl1	0.000	0.363
F2	0.000	-1.241
F3	1.695	0.278
F4	-1.695	0.278

	Cl1	F2	F3	F4
Cl1		1.6045	1.6973	1.6973
F2	1.6045		2.2760	2.2760
F3	1.6973	2.2760		3.3903
F4	1.6973	2.2760	3.3903

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	87.104		F2	Cl1	F4	87.104
F3	Cl1	F4	174.209

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

using model chemistry: CCSD(T)/cc-pCVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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