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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	-85.907878
Energy at 298.15K
HF Energy	-85.907878
Nuclear repulsion energy	72.037836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	650	583	0.00
2	A₂"	498	447	63.52
3	E'	255i	229i	47.00
3	E'	255i	229i	47.00
4	E'	637	572	555.88
4	E'	637	572	555.88

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.703
F3	1.475	-0.852
F4	-1.475	-0.852

	Cl1	F2	F3	F4
Cl1		1.7033	1.7033	1.7033
F2	1.7033		2.9502	2.9502
F3	1.7033	2.9502		2.9502
F4	1.7033	2.9502	2.9502

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

using model chemistry: HF/CEP-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	-85.977828
Energy at 298.15K	-85.979449
HF Energy	-85.977828
Nuclear repulsion energy	77.879497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	915	822	48.13
2	A₁	627	563	1.07
3	A₁	386	347	25.96
4	B₁	370	332	31.78
5	B₂	754	677	777.55
6	B₂	492	442	0.92

Atom	y (Å)	z (Å)
Cl1	0.000	0.366
F2	0.000	-1.218
F3	1.685	0.263
F4	-1.685	0.263

	Cl1	F2	F3	F4
Cl1		1.5844	1.6885	1.6885
F2	1.5844		2.2442	2.2442
F3	1.6885	2.2442		3.3708
F4	1.6885	2.2442	3.3708

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	1.172
2	F	-0.391
3	F	-0.391
4	F	-0.391

<r²>	79.066
(<r²>)^1/2	8.892

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	86.516		F2	Cl1	F4	86.516
F3	Cl1	F4	173.031

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

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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