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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	-87.169058
Energy at 298.15K	-87.169416
HF Energy	-87.169058
Nuclear repulsion energy	64.802845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	487	472	0.00
2	A₂"	309	300	35.51
3	E'	102	99	0.02
3	E'	102	99	0.02
4	E'	565	547	118.80
4	E'	565	547	118.89

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.893
F3	1.640	-0.947
F4	-1.640	-0.947

	Cl1	F2	F3	F4
Cl1		1.8934	1.8934	1.8934
F2	1.8934		3.2795	3.2795
F3	1.8934	3.2795		3.2795
F4	1.8934	3.2795	3.2795

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

using model chemistry: B3LYP/CEP-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	-87.170405
Energy at 298.15K	-87.171131
HF Energy	-87.170405
Nuclear repulsion energy	68.958964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	615	596	17.95
2	A₁	444	430	3.17
3	A₁	191	185	17.33
4	B₁	231	224	26.75
5	B₂	657	636	243.06
6	B₂	288	279	0.73

Atom	y (Å)	z (Å)
Cl1	0.000	0.416
F2	0.000	-1.393
F3	1.892	0.303
F4	-1.892	0.303

	Cl1	F2	F3	F4
Cl1		1.8089	1.8953	1.8953
F2	1.8089		2.5409	2.5409
F3	1.8953	2.5409		3.7839
F4	1.8953	2.5409	3.7839

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	0.873
2	F	-0.291
3	F	-0.291
4	F	-0.291

<r²>	93.669
(<r²>)^1/2	9.678

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	86.590		F2	Cl1	F4	86.590
F3	Cl1	F4	173.181

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

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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