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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	-759.461989
Energy at 298.15K
HF Energy	-759.461989
Nuclear repulsion energy	182.530983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	570	548	0.00
2	A₂"	431	414	25.67
3	E'	112i	108i	1.86
3	E'	112i	108i	1.86
4	E'	589	566	280.39
4	E'	589	566	280.40

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.737
F3	1.505	-0.869
F4	-1.505	-0.869

	Cl1	F2	F3	F4
Cl1		1.7374	1.7374	1.7374
F2	1.7374		3.0093	3.0093
F3	1.7374	3.0093		3.0093
F4	1.7374	3.0093	3.0093

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

using model chemistry: B3PW91/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	-759.492181
Energy at 298.15K	-759.493549
HF Energy	-759.492181
Nuclear repulsion energy	194.341949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	768	738	53.44
2	A₁	542	521	4.16
3	A₁	317	304	12.89
4	B₁	334	321	17.32
5	B₂	726	698	483.54
6	B₂	424	407	0.18

Atom	y (Å)	z (Å)
Cl1	0.000	0.358
F2	0.000	-1.256
F3	1.712	0.290
F4	-1.712	0.290

	Cl1	F2	F3	F4
Cl1		1.6142	1.7135	1.7135
F2	1.6142		2.3068	2.3068
F3	1.7135	2.3068		3.4242
F4	1.7135	2.3068	3.4242

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	0.826
2	F	-0.275
3	F	-0.275
4	F	-0.275

<r²>	99.226
(<r²>)^1/2	9.961

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.716		F2	Cl1	F4	87.716
F3	Cl1	F4	175.432

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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