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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	-758.624161
Energy at 298.15K
HF Energy	-757.593515
Nuclear repulsion energy	186.095226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	596	596	0.00
2	A₂"	470	470	32.83
3	E'	620	620	343.32
3	E'	620	620	343.31
4	E'	179i	179i	7.56
4	E'	179i	179i	7.56

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.704
F3	1.476	-0.852
F4	-1.476	-0.852

	Cl1	F2	F3	F4
Cl1		1.7041	1.7041	1.7041
F2	1.7041		2.9517	2.9517
F3	1.7041	2.9517		2.9517
F4	1.7041	2.9517	2.9517

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

using model chemistry: CCD/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	-758.676772
Energy at 298.15K	-758.678331
HF Energy	-757.668926
Nuclear repulsion energy	198.621584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	824	824	49.71
2	A₁	584	584	2.41
3	A₁	369	369	16.57
4	B₁	353	353	19.15
5	B₂	765	765	544.91
6	B₂	475	475	0.69

Atom	y (Å)	z (Å)
Cl1	0.000	0.363
F2	0.000	-1.222
F3	1.675	0.268
F4	-1.675	0.268

	Cl1	F2	F3	F4
Cl1		1.5856	1.6775	1.6775
F2	1.5856		2.2422	2.2422
F3	1.6775	2.2422		3.3497
F4	1.6775	2.2422	3.3497

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	86.762		F2	Cl1	F4	86.762
F3	Cl1	F4	173.524

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

using model chemistry: CCD/cc-pCVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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