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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	-754.032407
Energy at 298.15K	-754.032831
HF Energy	-753.585791
Nuclear repulsion energy	172.172050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	482	454	0.00
2	A₂"	345	325	32.16
3	E'	112	105	0.91
3	E'	112	105	0.91
4	E'	555	522	62.57
4	E'	555	522	62.57

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.842
F3	1.595	-0.921
F4	-1.595	-0.921

	Cl1	F2	F3	F4
Cl1		1.8420	1.8420	1.8420
F2	1.8420		3.1904	3.1904
F3	1.8420	3.1904		3.1904
F4	1.8420	3.1904	3.1904

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

using model chemistry: CISD/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	-754.055050
Energy at 298.15K	-754.056143
HF Energy	-753.636338
Nuclear repulsion energy	184.613271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	677	638	4.04
2	A₁	483	455	0.24
3	A₁	289	272	24.42
4	B₁	265	249	24.48
5	B₂	723	680	205.06
6	B₂	360	339	2.70

Atom	y (Å)	z (Å)
Cl1	0.000	0.442
F2	0.000	-1.291
F3	1.796	0.228
F4	-1.796	0.228

	Cl1	F2	F3	F4
Cl1		1.7334	1.8088	1.8088
F2	1.7334		2.3519	2.3519
F3	1.8088	2.3519		3.5920
F4	1.8088	2.3519	3.5920

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	83.176		F2	Cl1	F4	83.176
F3	Cl1	F4	166.352

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

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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