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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	-757.012665
Energy at 298.15K
HF Energy	-757.012665
Nuclear repulsion energy	184.090276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	584	575	0.00
2	A₂"	433	426	14.92
3	E'	79i	78i	0.29
3	E'	79i	78i	0.29
4	E'	638	629	198.90
4	E'	638	629	198.90

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.723
F3	1.492	-0.861
F4	-1.492	-0.861

	Cl1	F2	F3	F4
Cl1		1.7227	1.7227	1.7227
F2	1.7227		2.9838	2.9838
F3	1.7227	2.9838		2.9838
F4	1.7227	2.9838	2.9838

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

using model chemistry: SVWN/6-31G(2df,p)

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	-757.035696
Energy at 298.15K	-757.037034
HF Energy	-757.035696
Nuclear repulsion energy	195.966930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	753	741	46.39
2	A₁	557	549	3.89
3	A₁	303	298	7.86
4	B₁	326	321	10.67
5	B₂	768	757	352.55
6	B₂	408	402	0.85

Atom	y (Å)	z (Å)
Cl1	0.000	0.360
F2	0.000	-1.256
F3	1.690	0.288
F4	-1.690	0.288

	Cl1	F2	F3	F4
Cl1		1.6155	1.6917	1.6917
F2	1.6155		2.2892	2.2892
F3	1.6917	2.2892		3.3803
F4	1.6917	2.2892	3.3803

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	0.600
2	F	-0.200
3	F	-0.200
4	F	-0.200

<r²>	97.082
(<r²>)^1/2	9.853

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.576		F2	Cl1	F4	87.576
F3	Cl1	F4	175.152

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

using model chemistry: SVWN/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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