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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	-759.001190
Energy at 298.15K	-759.001575
HF Energy	-759.001190
Nuclear repulsion energy	178.603376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	533	524	0.00
2	A₂"	392	386	18.43
3	E'	66	65	0.00
3	E'	66	65	0.00
4	E'	596	587	167.45
4	E'	596	587	167.45

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.776
F3	1.538	-0.888
F4	-1.538	-0.888

	Cl1	F2	F3	F4
Cl1		1.7756	1.7756	1.7756
F2	1.7756		3.0755	3.0755
F3	1.7756	3.0755		3.0755
F4	1.7756	3.0755	3.0755

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

using model chemistry: PBEPBEultrafine/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	-759.013500
Energy at 298.15K	-759.014612
HF Energy	-759.013500
Nuclear repulsion energy	189.325943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	679	668	41.86
2	A₁	515	506	3.87
3	A₁	261	257	8.93
4	B₁	298	293	14.60
5	B₂	732	720	305.05
6	B₂	360	354	0.91

Atom	y (Å)	z (Å)
Cl1	0.000	0.366
F2	0.000	-1.311
F3	1.745	0.310
F4	-1.745	0.310

	Cl1	F2	F3	F4
Cl1		1.6770	1.7454	1.7454
F2	1.6770		2.3820	2.3820
F3	1.7454	2.3820		3.4891
F4	1.7454	2.3820	3.4891

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	0.867
2	F	-0.289
3	F	-0.289
4	F	-0.289

<r²>	102.329
(<r²>)^1/2	10.116

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	88.192		F2	Cl1	F4	88.192
F3	Cl1	F4	176.385

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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