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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	-758.484838
Energy at 298.15K
HF Energy	-757.554034
Nuclear repulsion energy	180.045910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	533	505	0.00
2	A₂"	409	388	36.11
3	E'	128i	122i	7.35
3	E'	128i	122i	7.35
4	E'	557	527	270.52
4	E'	557	527	270.52

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.761
F3	1.525	-0.881
F4	-1.525	-0.881

	Cl1	F2	F3	F4
Cl1		1.7614	1.7614	1.7614
F2	1.7614		3.0508	3.0508
F3	1.7614	3.0508		3.0508
F4	1.7614	3.0508	3.0508

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

using model chemistry: CCSD=FULL/TZVP

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	-758.524340
Energy at 298.15K	-758.525687
HF Energy	-757.625401
Nuclear repulsion energy	192.503056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	759	719	36.69
2	A₁	533	505	1.03
3	A₁	329	311	21.61
4	B₁	315	299	25.54
5	B₂	709	672	519.69
6	B₂	432	409	0.28

Atom	y (Å)	z (Å)
Cl1	0.000	0.376
F2	0.000	-1.254
F3	1.732	0.272
F4	-1.732	0.272

	Cl1	F2	F3	F4
Cl1		1.6303	1.7351	1.7351
F2	1.6303		2.3082	2.3082
F3	1.7351	2.3082		3.4639
F4	1.7351	2.3082	3.4639

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	86.550		F2	Cl1	F4	86.550
F3	Cl1	F4	173.100

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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