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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	-758.709941
Energy at 298.15K
HF Energy	-757.590238
Nuclear repulsion energy	181.469533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	536	520
2	A₂"	413	401
3	E'	107i	104i
3	E'	107i	104i
4	E'	554	537
4	E'	554	538

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.748
F3	1.514	-0.874
F4	-1.514	-0.874

	Cl1	F2	F3	F4
Cl1		1.7477	1.7477	1.7477
F2	1.7477		3.0271	3.0271
F3	1.7477	3.0271		3.0271
F4	1.7477	3.0271	3.0271

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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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	-758.743422
Energy at 298.15K	-758.744771
HF Energy	-757.664354
Nuclear repulsion energy	194.352257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	760	737
2	A₁	532	516
3	A₁	323	313
4	B₁	322	313
5	B₂	706	685
6	B₂	429	416

Atom	y (Å)	z (Å)
Cl1	0.000	0.367
F2	0.000	-1.246
F3	1.715	0.277
F4	-1.715	0.277

	Cl1	F2	F3	F4
Cl1		1.6130	1.7175	1.7175
F2	1.6130		2.2936	2.2936
F3	1.7175	2.2936		3.4303
F4	1.7175	2.2936	3.4303

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	86.989		F2	Cl1	F4	86.989
F3	Cl1	F4	173.979

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

using model chemistry: CCSD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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