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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	-758.683699
Energy at 298.15K
HF Energy	-757.585003
Nuclear repulsion energy	184.697268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	587	556	0.00
2	A₂"	455	431	31.79
3	E'	163i	155i	7.66
3	E'	163i	155i	7.66
4	E'	608	577	318.83
4	E'	608	577	318.83

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.717
F3	1.487	-0.859
F4	-1.487	-0.859

	Cl1	F2	F3	F4
Cl1		1.7170	1.7170	1.7170
F2	1.7170		2.9740	2.9740
F3	1.7170	2.9740		2.9740
F4	1.7170	2.9740	2.9740

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

using model chemistry: CCSD=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	-758.730151
Energy at 298.15K	-758.731651
HF Energy	-757.658511
Nuclear repulsion energy	197.156952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	813	771	46.27
2	A₁	575	545	2.12
3	A₁	354	335	16.58
4	B₁	345	327	19.72
5	B₂	752	713	537.91
6	B₂	459	435	0.54

Atom	y (Å)	z (Å)
Cl1	0.000	0.364
F2	0.000	-1.230
F3	1.689	0.271
F4	-1.689	0.271

	Cl1	F2	F3	F4
Cl1		1.5947	1.6911	1.6911
F2	1.5947		2.2596	2.2596
F3	1.6911	2.2596		3.3770
F4	1.6911	2.2596	3.3770

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	86.840		F2	Cl1	F4	86.840
F3	Cl1	F4	173.681

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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