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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	-759.184849
Energy at 298.15K
HF Energy	-759.184849
Nuclear repulsion energy	184.823590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	589	589	0.00
2	A₂"	452	452	26.06
3	E'	602	602	307.94
3	E'	602	602	307.93
4	E'	141i	141i	2.76
4	E'	141i	141i	2.76

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.716
F3	1.486	-0.858
F4	-1.486	-0.858

	Cl1	F2	F3	F4
Cl1		1.7159	1.7159	1.7159
F2	1.7159		2.9720	2.9720
F3	1.7159	2.9720		2.9720
F4	1.7159	2.9720	2.9720

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

using model chemistry: PBE1PBE/cc-pCVTZ

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	-759.222284
Energy at 298.15K	-759.223753
HF Energy	-759.222284
Nuclear repulsion energy	196.986719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	798	798	56.32
2	A₁	563	563	4.14
3	A₁	340	340	12.85
4	B₁	347	347	16.37
5	B₂	746	746	504.76
6	B₂	447	447	0.40

Atom	y (Å)	z (Å)
Cl1	0.000	0.356
F2	0.000	-1.240
F3	1.688	0.283
F4	-1.688	0.283

	Cl1	F2	F3	F4
Cl1		1.5958	1.6895	1.6895
F2	1.5958		2.2734	2.2734
F3	1.6895	2.2734		3.3758
F4	1.6895	2.2734	3.3758

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	0.793
2	F	-0.264
3	F	-0.264
4	F	-0.264

<r²>	97.150
(<r²>)^1/2	9.856

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.529		F2	Cl1	F4	87.529
F3	Cl1	F4	175.059

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

using model chemistry: PBE1PBE/cc-pCVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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