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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	-758.384466
Energy at 298.15K
HF Energy	-757.437220
Nuclear repulsion energy	184.340184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	584	552	0.00
2	A₂"	454	429	23.88
3	E'	149i	141i	5.66
3	E'	149i	141i	5.66
4	E'	624	590	259.60
4	E'	624	590	259.60

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.720
F3	1.490	-0.860
F4	-1.490	-0.860

	Cl1	F2	F3	F4
Cl1		1.7204	1.7204	1.7204
F2	1.7204		2.9798	2.9798
F3	1.7204	2.9798		2.9798
F4	1.7204	2.9798	2.9798

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

using model chemistry: CCSD/6-31G(2df,p)

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	-758.430075
Energy at 298.15K	-758.431538
HF Energy	-757.510074
Nuclear repulsion energy	196.774758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	791	748	35.93
2	A₁	570	539	1.44
3	A₁	352	333	13.53
4	B₁	335	317	15.03
5	B₂	757	715	437.74
6	B₂	453	428	0.74

Atom	y (Å)	z (Å)
Cl1	0.000	0.372
F2	0.000	-1.232
F3	1.690	0.265
F4	-1.690	0.265

	Cl1	F2	F3	F4
Cl1		1.6034	1.6935	1.6935
F2	1.6034		2.2571	2.2571
F3	1.6935	2.2571		3.3802
F4	1.6935	2.2571	3.3802

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	86.368		F2	Cl1	F4	86.368
F3	Cl1	F4	172.735

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

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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