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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	-759.194711
Energy at 298.15K
HF Energy	-757.589290
Nuclear repulsion energy	183.085560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	544	525
2	A₂"	432	418
3	E'	570	551
3	E'	570	551
4	E'	123i	119i
4	E'	125i	120i

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.732
F3	1.500	-0.866
F4	-1.500	-0.866

	Cl1	F2	F3	F4
Cl1		1.7320	1.7320	1.7320
F2	1.7320		3.0000	3.0000
F3	1.7320	3.0000		3.0000
F4	1.7320	3.0000	3.0000

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

using model chemistry: CCSD(T)=FULL/cc-pCVTZ

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	-759.231784
Energy at 298.15K	-759.233216
HF Energy	-757.666165
Nuclear repulsion energy	196.361656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	768	742
2	A₁	547	528
3	A₁	340	329
4	B₁	338	326
5	B₂	738	713
6	B₂	444	429

Atom	y (Å)	z (Å)
Cl1	0.000	0.363
F2	0.000	-1.240
F3	1.694	0.278
F4	-1.694	0.278

	Cl1	F2	F3	F4
Cl1		1.6026	1.6957	1.6957
F2	1.6026		2.2741	2.2741
F3	1.6957	2.2741		3.3871
F4	1.6957	2.2741	3.3871

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	87.131		F2	Cl1	F4	87.131
F3	Cl1	F4	174.263

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

using model chemistry: CCSD(T)=FULL/cc-pCVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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