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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	-758.992458
Energy at 298.15K
HF Energy	-758.992458
Nuclear repulsion energy	182.783078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	587	559	0.00
2	A₂"	440	420	26.90
3	E'	90i	86i	1.14
3	E'	90i	86i	1.14
4	E'	635	605	241.91
4	E'	635	605	241.91

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.735
F3	1.503	-0.868
F4	-1.503	-0.868

	Cl1	F2	F3	F4
Cl1		1.7350	1.7350	1.7350
F2	1.7350		3.0052	3.0052
F3	1.7350	3.0052		3.0052
F4	1.7350	3.0052	3.0052

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

using model chemistry: PBE1PBE/6-31G**

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	-759.024057
Energy at 298.15K	-759.025469
HF Energy	-759.024057
Nuclear repulsion energy	194.617231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	786	749	41.50
2	A₁	572	545	2.49
3	A₁	331	315	14.58
4	B₁	327	311	18.11
5	B₂	784	747	405.29
6	B₂	428	408	1.33

Atom	y (Å)	z (Å)
Cl1	0.000	0.372
F2	0.000	-1.257
F3	1.703	0.277
F4	-1.703	0.277

	Cl1	F2	F3	F4
Cl1		1.6283	1.7061	1.7061
F2	1.6283		2.2922	2.2922
F3	1.7061	2.2922		3.4069
F4	1.7061	2.2922	3.4069

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	1.026
2	F	-0.342
3	F	-0.342
4	F	-0.342

<r²>	98.643
(<r²>)^1/2	9.932

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	86.822		F2	Cl1	F4	86.822
F3	Cl1	F4	173.643

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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