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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	-759.130920
Energy at 298.15K
HF Energy	-759.130920
Nuclear repulsion energy	180.572786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	574	552	0.00
2	A₂"	411	396	22.93
3	E'	105i	101i	2.55
3	E'	105i	101i	2.55
4	E'	598	576	287.33
4	E'	598	576	287.32

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.756
F3	1.521	-0.878
F4	-1.521	-0.878

	Cl1	F2	F3	F4
Cl1		1.7563	1.7563	1.7563
F2	1.7563		3.0419	3.0419
F3	1.7563	3.0419		3.0419
F4	1.7563	3.0419	3.0419

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	-759.159814
Energy at 298.15K	-759.161132
HF Energy	-759.159814
Nuclear repulsion energy	191.838108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	774	745	45.77
2	A₁	546	525	3.64
3	A₁	302	290	12.90
4	B₁	319	307	16.86
5	B₂	730	702	505.22
6	B₂	401	386	0.36

Atom	y (Å)	z (Å)
Cl1	0.000	0.367
F2	0.000	-1.270
F3	1.735	0.289
F4	-1.735	0.289

	Cl1	F2	F3	F4
Cl1		1.6369	1.7363	1.7363
F2	1.6369		2.3319	2.3319
F3	1.7363	2.3319		3.4692
F4	1.7363	2.3319	3.4692

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	1.188
2	F	-0.396
3	F	-0.396
4	F	-0.396

<r²>	101.416
(<r²>)^1/2	10.071

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.415		F2	Cl1	F4	87.415
F3	Cl1	F4	174.830

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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