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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	-759.231820
Energy at 298.15K
HF Energy	-759.231820
Nuclear repulsion energy	183.191078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	578	556	0.00
2	A₂"	435	418	23.03
3	E'	126i	121i	3.81
3	E'	126i	121i	3.81
4	E'	584	562	307.64
4	E'	584	562	307.62

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.731
F3	1.499	-0.866
F4	-1.499	-0.866

	Cl1	F2	F3	F4
Cl1		1.7312	1.7312	1.7312
F2	1.7312		2.9985	2.9985
F3	1.7312	2.9985		2.9985
F4	1.7312	2.9985	2.9985

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

using model chemistry: HSEh1PBE/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	-759.265688
Energy at 298.15K	-759.267078
HF Energy	-759.265688
Nuclear repulsion energy	195.075102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	788	757	50.26
2	A₁	548	527	3.80
3	A₁	324	311	12.77
4	B₁	334	321	16.08
5	B₂	715	688	522.95
6	B₂	431	414	0.21

Atom	y (Å)	z (Å)
Cl1	0.000	0.359
F2	0.000	-1.246
F3	1.708	0.284
F4	-1.708	0.284

	Cl1	F2	F3	F4
Cl1		1.6057	1.7096	1.7096
F2	1.6057		2.2930	2.2930
F3	1.7096	2.2930		3.4159
F4	1.7096	2.2930	3.4159

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	1.117
2	F	-0.372
3	F	-0.372
4	F	-0.372

<r²>	98.928
(<r²>)^1/2	9.946

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.460		F2	Cl1	F4	87.460
F3	Cl1	F4	174.920

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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