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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	-86.640379
Energy at 298.15K	-86.640963
HF Energy	-85.898838
Nuclear repulsion energy	68.804371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	527	500	0.00
2	A₂"	392	372	28.85
3	E'	123	117	5.62
3	E'	123	117	5.62
4	E'	600	569	122.73
4	E'	600	569	122.73

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.783
F3	1.544	-0.892
F4	-1.544	-0.892

	Cl1	F2	F3	F4
Cl1		1.7833	1.7833	1.7833
F2	1.7833		3.0888	3.0888
F3	1.7833	3.0888		3.0888
F4	1.7833	3.0888	3.0888

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

using model chemistry: MP2/CEP-31G*

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	-86.658458
Energy at 298.15K	-86.659711
HF Energy	-85.969979
Nuclear repulsion energy	74.658327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	745	708	52.67
2	A₁	518	491	2.56
3	A₁	297	282	16.22
4	B₁	313	297	22.59
5	B₂	752	714	405.61
6	B₂	400	379	0.58

Atom	y (Å)	z (Å)
Cl1	0.000	0.372
F2	0.000	-1.282
F3	1.753	0.290
F4	-1.753	0.290

	Cl1	F2	F3	F4
Cl1		1.6541	1.7546	1.7546
F2	1.6541		2.3541	2.3541
F3	1.7546	2.3541		3.5054
F4	1.7546	2.3541	3.5054

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	87.306		F2	Cl1	F4	87.306
F3	Cl1	F4	174.612

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

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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