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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-754.148903
Energy at 298.15K
HF Energy	-753.550641
Nuclear repulsion energy	158.861698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	159	156
2	A₂"	159	156
3	E'	120i	117i
3	E'	120i	117i
4	E'	204	199
4	E'	214	209

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.996
F3	1.729	-0.998
F4	-1.729	-0.998

	Cl1	F2	F3	F4
Cl1		1.9962	1.9961	1.9961
F2	1.9962		3.4574	3.4574
F3	1.9961	3.4574		3.4574
F4	1.9961	3.4574	3.4574

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

using model chemistry: MP4=FULL/3-21G

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	-754.137271
Energy at 298.15K	-754.137441
HF Energy	-753.610415
Nuclear repulsion energy	173.778262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	421	412
2	A₁	255	250
3	A₁	136	133
4	B₁	205	201
5	B₂	592	579
6	B₂	244	239

Atom	y (Å)	z (Å)
Cl1	0.000	0.444
F2	0.000	-1.381
F3	1.913	0.271
F4	-1.913	0.271

	Cl1	F2	F3	F4
Cl1		1.8244	1.9211	1.9211
F2	1.8244		2.5278	2.5278
F3	1.9211	2.5278		3.8266
F4	1.9211	2.5278	3.8266

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	84.847		F2	Cl1	F4	84.847
F3	Cl1	F4	169.694

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

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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