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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	-759.153741
Energy at 298.15K
HF Energy	-758.823331
Nuclear repulsion energy	182.042105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	555	555	0.00
2	A₂"	425	425	18.10
3	E'	60i	60i	0.32
3	E'	60i	60i	0.32
4	E'	595	595	196.27
4	E'	595	595	196.26

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.742
F3	1.509	-0.871
F4	-1.509	-0.871

	Cl1	F2	F3	F4
Cl1		1.7421	1.7421	1.7421
F2	1.7421		3.0174	3.0174
F3	1.7421	3.0174		3.0174
F4	1.7421	3.0174	3.0174

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

using model chemistry: B2PLYP=FULL/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	-759.180517
Energy at 298.15K	-759.181862
HF Energy	-758.872632
Nuclear repulsion energy	194.709735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	752	752	40.43
2	A₁	539	539	2.37
3	A₁	319	319	10.83
4	B₁	326	326	13.65
5	B₂	735	735	388.89
6	B₂	423	423	0.43

Atom	y (Å)	z (Å)
Cl1	0.000	0.365
F2	0.000	-1.252
F3	1.707	0.281
F4	-1.707	0.281

	Cl1	F2	F3	F4
Cl1		1.6176	1.7092	1.7092
F2	1.6176		2.2944	2.2944
F3	1.7092	2.2944		3.4142
F4	1.7092	2.2944	3.4142

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	87.165		F2	Cl1	F4	87.165
F3	Cl1	F4	174.329

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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