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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	-759.434293
Energy at 298.15K
HF Energy	-759.434293
Nuclear repulsion energy	182.482070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	596	564	0.05
2	A₂"	428	405	37.62
3	E'	164i	155i	7.90
3	E'	164i	155i	7.91
4	E'	605	572	371.94
4	E'	605	572	372.77

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.738
F3	1.505	-0.869
F4	-1.505	-0.869

	Cl1	F2	F3	F4
Cl1		1.7379	1.7379	1.7379
F2	1.7379		3.0101	3.0101
F3	1.7379	3.0101		3.0101
F4	1.7379	3.0101	3.0101

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

using model chemistry: M06-2X/TZVP

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	-759.481405
Energy at 298.15K	-759.482879
HF Energy	-759.481405
Nuclear repulsion energy	194.198250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	822	778	50.81
2	A₁	568	538	2.14
3	A₁	351	332	22.20
4	B₁	345	326	26.18
5	B₂	726	687	572.94
6	B₂	449	425	0.98

Atom	y (Å)	z (Å)
Cl1	0.000	0.376
F2	0.000	-1.240
F3	1.718	0.265
F4	-1.718	0.265

	Cl1	F2	F3	F4
Cl1		1.6158	1.7213	1.7213
F2	1.6158		2.2836	2.2836
F3	1.7213	2.2836		3.4354
F4	1.7213	2.2836	3.4354

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	0.965
2	F	-0.322
3	F	-0.322
4	F	-0.322

<r²>	100.103
(<r²>)^1/2	10.005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	86.299		F2	Cl1	F4	86.299
F3	Cl1	F4	172.598

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

using model chemistry: M06-2X/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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