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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-86.277119
Energy at 298.15K	-86.277372
HF Energy	-85.783212
Nuclear repulsion energy	63.178146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	407	393	0.00
2	A₂"	272	263	26.16
3	E'	154	148	11.17
3	E'	154	148	11.17
4	E'	456	441	3.09
4	E'	456	441	3.09

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.942
F3	1.682	-0.971
F4	-1.682	-0.971

	Cl1	F2	F3	F4
Cl1		1.9421	1.9421	1.9421
F2	1.9421		3.3639	3.3639
F3	1.9421	3.3639		3.3639
F4	1.9421	3.3639	3.3639

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

using model chemistry: MP2/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	-86.264057
Energy at 298.15K	-86.264385
HF Energy	-85.813671
Nuclear repulsion energy	66.737897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	630	609	31.09
2	A₁	289	279	0.27
3	A₁	104	100	12.34
4	B₁	199	192	24.08
5	B₂	654	632	14.21
6	B₂	246	238	0.33

Atom	y (Å)	z (Å)
Cl1	0.000	0.388
F2	0.000	-1.407
F3	1.984	0.336
F4	-1.984	0.336

	Cl1	F2	F3	F4
Cl1		1.7950	1.9851	1.9851
F2	1.7950		2.6413	2.6413
F3	1.9851	2.6413		3.9688
F4	1.9851	2.6413	3.9688

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	120.000		F2	Cl1	F4	120.000
F3	Cl1	F4	120.000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	88.502		F2	Cl1	F4	88.502
F3	Cl1	F4	177.004

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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