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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	-758.478522
Energy at 298.15K
HF Energy	-757.595376
Nuclear repulsion energy	188.709211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	642	642	0.00
2	A₂"	503	503	39.00
3	E'	631	631	442.12
3	E'	631	631	442.13
4	E'	214i	214i	16.08
4	E'	214i	214i	16.08

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.681
F3	1.455	-0.840
F4	-1.455	-0.840

	Cl1	F2	F3	F4
Cl1		1.6805	1.6805	1.6805
F2	1.6805		2.9108	2.9108
F3	1.6805	2.9108		2.9108
F4	1.6805	2.9108	2.9108

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

using model chemistry: CID/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	-758.540058
Energy at 298.15K
HF Energy	-757.670809
Nuclear repulsion energy	201.170641

Atom	y (Å)	z (Å)
Cl1	0.000	0.357
F2	0.000	-1.204
F3	1.656	0.264
F4	-1.656	0.264

	Cl1	F2	F3	F4
Cl1		1.5608	1.6587	1.6587
F2	1.5608		2.2131	2.2131
F3	1.6587	2.2131		3.3123
F4	1.6587	2.2131	3.3123

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	86.791		F2	Cl1	F4	86.791
F3	Cl1	F4	173.583

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

using model chemistry: CID/cc-pCVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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