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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	-758.764042
Energy at 298.15K	-758.764458
HF Energy	-757.575606
Nuclear repulsion energy	179.432177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	514	495
2	A₂"	392	377
3	E'	89	86
3	E'	89	86
4	E'	547	527
4	E'	547	527

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.767
F3	1.531	-0.884
F4	-1.531	-0.884

	Cl1	F2	F3	F4
Cl1		1.7673	1.7673	1.7673
F2	1.7673		3.0611	3.0611
F3	1.7673	3.0611		3.0611
F4	1.7673	3.0611	3.0611

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

using model chemistry: MP4=FULL/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	-758.782074
Energy at 298.15K	-758.783396
HF Energy	-757.654070
Nuclear repulsion energy	193.982473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	747	719
2	A₁	523	504
3	A₁	309	297
4	B₁	325	313
5	B₂	728	701
6	B₂	417	401

Atom	y (Å)	z (Å)
Cl1	0.000	0.361
F2	0.000	-1.256
F3	1.716	0.287
F4	-1.716	0.287

	Cl1	F2	F3	F4
Cl1		1.6166	1.7178	1.7178
F2	1.6166		2.3077	2.3077
F3	1.7178	2.3077		3.4323
F4	1.7178	2.3077	3.4323

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	87.537		F2	Cl1	F4	87.537
F3	Cl1	F4	175.074

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

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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