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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	-759.652674
Energy at 298.15K
HF Energy	-759.652674
Nuclear repulsion energy	176.591181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	504	503	0.00
2	A₂"	372	371	17.23
3	E'	32i	32i	0.20
3	E'	32i	32i	0.20
4	E'	536	534	215.35
4	E'	536	534	215.30

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.796
F3	1.555	-0.898
F4	-1.555	-0.898

	Cl1	F2	F3	F4
Cl1		1.7959	1.7959	1.7959
F2	1.7959		3.1105	3.1105
F3	1.7959	3.1105		3.1105
F4	1.7959	3.1105	3.1105

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

using model chemistry: BLYP/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	-759.665129
Energy at 298.15K	-759.666153
HF Energy	-759.665129
Nuclear repulsion energy	186.872851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	651	649	49.83
2	A₁	472	471	7.08
3	A₁	241	241	8.42
4	B₁	303	302	14.74
5	B₂	655	653	407.75
6	B₂	347	346	0.01

Atom	y (Å)	z (Å)
Cl1	0.000	0.352
F2	0.000	-1.324
F3	1.776	0.330
F4	-1.776	0.330

	Cl1	F2	F3	F4
Cl1		1.6757	1.7762	1.7762
F2	1.6757		2.4270	2.4270
F3	1.7762	2.4270		3.5521
F4	1.7762	2.4270	3.5521

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	1.064
2	F	-0.355
3	F	-0.355
4	F	-0.355

<r²>	105.332
(<r²>)^1/2	10.263

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	89.306		F2	Cl1	F4	89.306
F3	Cl1	F4	178.611

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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