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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	-759.541860
Energy at 298.15K
HF Energy	-759.541860
Nuclear repulsion energy	178.405259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	547	530	0.00
2	A₂"	391	378	19.65
3	E'	73i	71i	0.88
3	E'	73i	71i	0.88
4	E'	578	560	245.70
4	E'	579	560	245.69

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.778
F3	1.539	-0.889
F4	-1.539	-0.889

	Cl1	F2	F3	F4
Cl1		1.7776	1.7776	1.7776
F2	1.7776		3.0789	3.0789
F3	1.7776	3.0789		3.0789
F4	1.7776	3.0789	3.0789

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

using model chemistry: TPSSh/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	-759.563132
Energy at 298.15K	-759.564338
HF Energy	-759.563132
Nuclear repulsion energy	189.373393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	728	705	44.83
2	A₁	519	502	4.61
3	A₁	277	268	11.07
4	B₁	310	300	15.71
5	B₂	713	690	455.01
6	B₂	373	361	0.31

Atom	y (Å)	z (Å)
Cl1	0.000	0.368
F2	0.000	-1.293
F3	1.755	0.299
F4	-1.755	0.299

	Cl1	F2	F3	F4
Cl1		1.6607	1.7560	1.7560
F2	1.6607		2.3688	2.3688
F3	1.7560	2.3688		3.5092
F4	1.7560	2.3688	3.5092

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	1.087
2	F	-0.362
3	F	-0.362
4	F	-0.362

<r²>	103.392
(<r²>)^1/2	10.168

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.740		F2	Cl1	F4	87.740
F3	Cl1	F4	175.481

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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