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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	-758.699205
Energy at 298.15K	-758.699598
HF Energy	-757.582097
Nuclear repulsion energy	180.021745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	512	512
2	A₂"	399	399
3	E'	544	544
3	E'	544	544
4	E'	82	82
4	E'	82	82

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.762
F3	1.526	-0.881
F4	-1.526	-0.881

	Cl1	F2	F3	F4
Cl1		1.7615	1.7615	1.7615
F2	1.7615		3.0510	3.0510
F3	1.7615	3.0510		3.0510
F4	1.7615	3.0510	3.0510

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

using model chemistry: MP4/cc-pV(T+d)Z

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	-758.719417
Energy at 298.15K	-758.720758
HF Energy	-757.662732
Nuclear repulsion energy	194.800632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	747	747
2	A₁	524	524
3	A₁	316	316
4	B₁	330	330
5	B₂	724	724
6	B₂	423	423

Atom	y (Å)	z (Å)
Cl1	0.000	0.359
F2	0.000	-1.253
F3	1.708	0.288
F4	-1.708	0.288

	Cl1	F2	F3	F4
Cl1		1.6113	1.7093	1.7093
F2	1.6113		2.2999	2.2999
F3	1.7093	2.2999		3.4157
F4	1.7093	2.2999	3.4157

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	87.624		F2	Cl1	F4	87.624
F3	Cl1	F4	175.248

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

using model chemistry: MP4/cc-pV(T+d)Z

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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