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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	-754.094196
Energy at 298.15K	-754.093539
HF Energy	-753.559836
Nuclear repulsion energy	161.400166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	277	277	0.00
2	A₂"	249	249	10.14
3	E'	61	61	0.47
3	E'	61	61	0.47
4	E'	259	259	11.65
4	E'	259	259	11.65

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.965
F3	1.702	-0.982
F4	-1.702	-0.982

	Cl1	F2	F3	F4
Cl1		1.9649	1.9649	1.9649
F2	1.9649		3.4033	3.4033
F3	1.9649	3.4033		3.4033
F4	1.9649	3.4033	3.4033

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

using model chemistry: MP3=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	-754.100345
Energy at 298.15K	-754.101147
HF Energy	-753.628064
Nuclear repulsion energy	180.785541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	528	528	2.39
2	A₁	385	385	0.11
3	A₁	271	271	19.53
4	B₁	231	231	16.77
5	B₂	680	680	70.67
6	B₂	335	335	2.39

Atom	y (Å)	z (Å)
Cl1	0.000	0.473
F2	0.000	-1.311
F3	1.829	0.208
F4	-1.829	0.208

	Cl1	F2	F3	F4
Cl1		1.7839	1.8480	1.8480
F2	1.7839		2.3776	2.3776
F3	1.8480	2.3776		3.6578
F4	1.8480	2.3776	3.6578

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	81.764		F2	Cl1	F4	81.764
F3	Cl1	F4	163.528

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

using model chemistry: MP3=FULL/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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