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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	-757.811171
Energy at 298.15K	-757.811359
HF Energy	-757.286923
Nuclear repulsion energy	164.356668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	368	368	0.00
2	A₂"	278	278	21.34
3	E'	149	149	0.35
3	E'	149	149	0.35
4	E'	443	443	0.25
4	E'	443	443	0.25

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.930
F3	1.671	-0.965
F4	-1.671	-0.965

	Cl1	F2	F3	F4
Cl1		1.9295	1.9295	1.9295
F2	1.9295		3.3421	3.3421
F3	1.9295	3.3421		3.3421
F4	1.9295	3.3421	3.3421

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

using model chemistry: MP3=FULL/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	-757.815559
Energy at 298.15K	-757.816400
HF Energy	-757.333084
Nuclear repulsion energy	178.145482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	578	578	9.15
2	A₁	413	413	0.03
3	A₁	256	256	23.77
4	B₁	225	225	22.76
5	B₂	698	698	110.12
6	B₂	337	337	1.95

Atom	y (Å)	z (Å)
Cl1	0.000	0.463
F2	0.000	-1.334
F3	1.861	0.230
F4	-1.861	0.230

	Cl1	F2	F3	F4
Cl1		1.7978	1.8757	1.8757
F2	1.7978		2.4311	2.4311
F3	1.8757	2.4311		3.7221
F4	1.8757	2.4311	3.7221

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	120.000		F2	Cl1	F4	120.000
F3	Cl1	F4	120.000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	82.844		F2	Cl1	F4	82.844
F3	Cl1	F4	165.688

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

using model chemistry: MP3=FULL/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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