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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	-759.441496
Energy at 298.15K
HF Energy	-759.441496
Nuclear repulsion energy	180.498540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	559	536	0.00
2	A₂"	417	399	25.28
3	E'	43i	41i	0.50
3	E'	43i	41i	0.50
4	E'	611	585	211.12
4	E'	611	585	211.12

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.757
F3	1.522	-0.878
F4	-1.522	-0.878

	Cl1	F2	F3	F4
Cl1		1.7570	1.7570	1.7570
F2	1.7570		3.0432	3.0432
F3	1.7570	3.0432		3.0432
F4	1.7570	3.0432	3.0432

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

using model chemistry: B3LYPultrafine/6-31G*

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	-759.465317
Energy at 298.15K	-759.466591
HF Energy	-759.465317
Nuclear repulsion energy	191.915879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	738	707	38.16
2	A₁	541	518	2.69
3	A₁	305	292	13.51
4	B₁	309	296	18.11
5	B₂	752	720	370.55
6	B₂	401	384	0.95

Atom	y (Å)	z (Å)
Cl1	0.000	0.373
F2	0.000	-1.278
F3	1.727	0.287
F4	-1.727	0.287

	Cl1	F2	F3	F4
Cl1		1.6506	1.7288	1.7288
F2	1.6506		2.3303	2.3303
F3	1.7288	2.3303		3.4534
F4	1.7288	2.3303	3.4534

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

Number	Element	Mulliken
1	Cl	0.989
2	F	-0.330
3	F	-0.330
4	F	-0.330

<r²>	100.739
(<r²>)^1/2	10.037

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.161		F2	Cl1	F4	87.161
F3	Cl1	F4	174.322

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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