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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	-759.481426
Energy at 298.15K
HF Energy	-759.481426
Nuclear repulsion energy	178.753311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	534	514	0.00
2	A₂"	396	381	25.27
3	E'	70i	68i	0.62
3	E'	70i	68i	0.62
4	E'	560	539	254.58
4	E'	560	539	254.60

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.774
F3	1.536	-0.887
F4	-1.536	-0.887

	Cl1	F2	F3	F4
Cl1		1.7741	1.7741	1.7741
F2	1.7741		3.0729	3.0729
F3	1.7741	3.0729		3.0729
F4	1.7741	3.0729	3.0729

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

using model chemistry: TPSSh/6-31+G**

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	-759.502574
Energy at 298.15K	-759.503755
HF Energy	-759.502574
Nuclear repulsion energy	190.072150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	716	689	48.24
2	A₁	506	487	4.56
3	A₁	281	271	14.16
4	B₁	311	299	20.93
5	B₂	698	672	457.65
6	B₂	378	364	0.44

Atom	y (Å)	z (Å)
Cl1	0.000	0.369
F2	0.000	-1.289
F3	1.747	0.296
F4	-1.747	0.296

	Cl1	F2	F3	F4
Cl1		1.6573	1.7486	1.7486
F2	1.6573		2.3587	2.3587
F3	1.7486	2.3587		3.4941
F4	1.7486	2.3587	3.4941

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	0.844
2	F	-0.281
3	F	-0.281
4	F	-0.281

<r²>	103.248
(<r²>)^1/2	10.161

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.618		F2	Cl1	F4	87.618
F3	Cl1	F4	175.237

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

using model chemistry: TPSSh/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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