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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	-758.411556
Energy at 298.15K
HF Energy	-757.483581
Nuclear repulsion energy	177.379530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	516	500
2	A₂"	377	366
3	E'	76i	74i
3	E'	76i	73i
4	E'	559	542
4	E'	559	542

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.788
F3	1.548	-0.894
F4	-1.548	-0.894

	Cl1	F2	F3	F4
Cl1		1.7878	1.7878	1.7878
F2	1.7878		3.0965	3.0965
F3	1.7878	3.0965		3.0965
F4	1.7878	3.0965	3.0965

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

using model chemistry: QCISD(T)=FULL/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	-758.434757
Energy at 298.15K	-758.435963
HF Energy	-757.550343
Nuclear repulsion energy	189.308372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	722	701
2	A₁	517	502
3	A₁	282	274
4	B₁	302	293
5	B₂	708	687
6	B₂	382	371

Atom	y (Å)	z (Å)
Cl1	0.000	0.373
F2	0.000	-1.285
F3	1.758	0.290
F4	-1.758	0.290

	Cl1	F2	F3	F4
Cl1		1.6585	1.7602	1.7602
F2	1.6585		2.3606	2.3606
F3	1.7602	2.3606		3.5165
F4	1.7602	2.3606	3.5165

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	87.284		F2	Cl1	F4	87.284
F3	Cl1	F4	174.568

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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