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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	-759.473525
Energy at 298.15K
HF Energy	-759.473525
Nuclear repulsion energy	182.374329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	568	548	0.00
2	A₂"	427	412	22.06
3	E'	113i	109i	2.88
3	E'	113i	109i	2.88
4	E'	578	558	292.78
4	E'	578	558	292.77

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.739
F3	1.506	-0.869
F4	-1.506	-0.869

	Cl1	F2	F3	F4
Cl1		1.7389	1.7389	1.7389
F2	1.7389		3.0119	3.0119
F3	1.7389	3.0119		3.0119
F4	1.7389	3.0119	3.0119

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-759.503775
Energy at 298.15K	-759.505124
HF Energy	-759.503775
Nuclear repulsion energy	194.099220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	770	743	50.02
2	A₁	538	519	4.18
3	A₁	314	303	12.21
4	B₁	330	319	15.95
5	B₂	708	683	508.10
6	B₂	421	406	0.13

Atom	y (Å)	z (Å)
Cl1	0.000	0.358
F2	0.000	-1.255
F3	1.716	0.289
F4	-1.716	0.289

	Cl1	F2	F3	F4
Cl1		1.6133	1.7174	1.7174
F2	1.6133		2.3084	2.3084
F3	1.7174	2.3084		3.4320
F4	1.7174	2.3084	3.4320

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	1.128
2	F	-0.376
3	F	-0.376
4	F	-0.376

<r²>	99.613
(<r²>)^1/2	9.981

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.692		F2	Cl1	F4	87.692
F3	Cl1	F4	175.384

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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