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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	-757.440891
Energy at 298.15K
HF Energy	-757.440891
Nuclear repulsion energy	185.109434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	632	574	0.00
2	A₂"	485	440	60.47
3	E'	236i	215i	31.52
3	E'	236i	215i	31.52
4	E'	633	575	461.51
4	E'	633	575	461.51

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.713
F3	1.484	-0.857
F4	-1.484	-0.857

	Cl1	F2	F3	F4
Cl1		1.7132	1.7132	1.7132
F2	1.7132		2.9674	2.9674
F3	1.7132	2.9674		2.9674
F4	1.7132	2.9674	2.9674

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

using model chemistry: HF/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	-757.509326
Energy at 298.15K	-757.510955
HF Energy	-757.509326
Nuclear repulsion energy	197.466236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	891	809	42.15
2	A₁	622	565	0.92
3	A₁	384	348	26.97
4	B₁	368	335	33.16
5	B₂	770	699	674.64
6	B₂	483	438	1.61

Atom	y (Å)	z (Å)
Cl1	0.000	0.369
F2	0.000	-1.222
F3	1.688	0.263
F4	-1.688	0.263

	Cl1	F2	F3	F4
Cl1		1.5913	1.6911	1.6911
F2	1.5913		2.2479	2.2479
F3	1.6911	2.2479		3.3755
F4	1.6911	2.2479	3.3755

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	1.288
2	F	-0.429
3	F	-0.429
4	F	-0.429

<r²>	97.694
(<r²>)^1/2	9.884

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	86.387		F2	Cl1	F4	86.387
F3	Cl1	F4	172.775

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

using model chemistry: HF/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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