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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	-759.540620
Energy at 298.15K
HF Energy	-759.540620
Nuclear repulsion energy	178.525916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	551	534	0.00
2	A₂"	391	380	22.56
3	E'	80i	78i	1.53
3	E'	80i	78i	1.53
4	E'	579	562	263.64
4	E'	579	562	263.65

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.776
F3	1.538	-0.888
F4	-1.538	-0.888

	Cl1	F2	F3	F4
Cl1		1.7764	1.7764	1.7764
F2	1.7764		3.0768	3.0768
F3	1.7764	3.0768		3.0768
F4	1.7764	3.0768	3.0768

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

using model chemistry: B3LYPultrafine/aug-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	-759.563213
Energy at 298.15K	-759.564420
HF Energy	-759.563213
Nuclear repulsion energy	189.301815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	733	711	44.38
2	A₁	520	504	4.17
3	A₁	279	270	12.39
4	B₁	306	297	17.48
5	B₂	705	684	481.56
6	B₂	378	367	0.14

Atom	y (Å)	z (Å)
Cl1	0.000	0.365
F2	0.000	-1.292
F3	1.757	0.301
F4	-1.757	0.301

	Cl1	F2	F3	F4
Cl1		1.6571	1.7583	1.7583
F2	1.6571		2.3714	2.3714
F3	1.7583	2.3714		3.5142
F4	1.7583	2.3714	3.5142

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	1.177
2	F	-0.392
3	F	-0.392
4	F	-0.392

<r²>	103.493
(<r²>)^1/2	10.173

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.895		F2	Cl1	F4	87.895
F3	Cl1	F4	175.791

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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