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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	-759.643125
Energy at 298.15K
HF Energy	-759.643125
Nuclear repulsion energy	180.921509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	553	535	0.00
2	A₂"	413	400	22.65
3	E'	102i	99i	2.44
3	E'	102i	99i	2.44
4	E'	564	546	282.92
4	E'	564	546	282.87

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.753
F3	1.518	-0.876
F4	-1.518	-0.876

	Cl1	F2	F3	F4
Cl1		1.7529	1.7529	1.7529
F2	1.7529		3.0361	3.0361
F3	1.7529	3.0361		3.0361
F4	1.7529	3.0361	3.0361

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

using model chemistry: B3LYP/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	-759.670352
Energy at 298.15K	-759.671637
HF Energy	-759.670352
Nuclear repulsion energy	192.444411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	746	722	48.55
2	A₁	521	504	4.27
3	A₁	302	292	12.42
4	B₁	324	313	16.88
5	B₂	690	668	501.06
6	B₂	408	394	0.05

Atom	y (Å)	z (Å)
Cl1	0.000	0.359
F2	0.000	-1.266
F3	1.731	0.294
F4	-1.731	0.294

	Cl1	F2	F3	F4
Cl1		1.6254	1.7325	1.7325
F2	1.6254		2.3303	2.3303
F3	1.7325	2.3303		3.4625
F4	1.7325	2.3303	3.4625

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	1.156
2	F	-0.385
3	F	-0.385
4	F	-0.385

<r²>	101.146
(<r²>)^1/2	10.057

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.830		F2	Cl1	F4	87.830
F3	Cl1	F4	175.660

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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