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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	-759.316178
Energy at 298.15K
HF Energy	-759.316178
Nuclear repulsion energy	180.330886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	554	532	0.00
2	A₂"	411	394	28.06
3	E'	89i	86i	1.46
3	E'	89i	86i	1.46
4	E'	578	555	285.31
4	E'	578	555	285.33

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.759
F3	1.523	-0.879
F4	-1.523	-0.879

	Cl1	F2	F3	F4
Cl1		1.7586	1.7586	1.7586
F2	1.7586		3.0460	3.0460
F3	1.7586	3.0460		3.0460
F4	1.7586	3.0460	3.0460

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

using model chemistry: B3PW91/6-31+G**

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	-759.341751
Energy at 298.15K	-759.343014
HF Energy	-759.341751
Nuclear repulsion energy	191.728834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	747	717	49.70
2	A₁	526	505	4.03
3	A₁	298	286	15.70
4	B₁	317	304	22.14
5	B₂	711	683	493.76
6	B₂	399	384	0.40

Atom	y (Å)	z (Å)
Cl1	0.000	0.366
F2	0.000	-1.274
F3	1.734	0.291
F4	-1.734	0.291

	Cl1	F2	F3	F4
Cl1		1.6407	1.7352	1.7352
F2	1.6407		2.3361	2.3361
F3	1.7352	2.3361		3.4671
F4	1.7352	2.3361	3.4671

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	0.899
2	F	-0.300
3	F	-0.300
4	F	-0.300

<r²>	101.777
(<r²>)^1/2	10.088

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.530		F2	Cl1	F4	87.530
F3	Cl1	F4	175.060

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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