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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-757.853191
Energy at 298.15K	-757.853573
HF Energy	-757.291291
Nuclear repulsion energy	166.114132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	425	404	0.00
2	A₂"	290	275	23.20
3	E'	162	153	6.19
3	E'	162	153	6.19
4	E'	494	470	7.85
4	E'	494	470	7.85

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.909
F3	1.653	-0.955
F4	-1.653	-0.955

	Cl1	F2	F3	F4
Cl1		1.9091	1.9091	1.9091
F2	1.9091		3.3067	3.3067
F3	1.9091	3.3067		3.3067
F4	1.9091	3.3067	3.3067

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

using model chemistry: MP2=FULL/6-31G

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	-757.843470
Energy at 298.15K	-757.844120
HF Energy	-757.329175
Nuclear repulsion energy	175.647368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	604	574	19.54
2	A₁	364	346	0.15
3	A₁	193	183	17.45
4	B₁	216	206	21.75
5	B₂	685	651	64.75
6	B₂	294	280	1.02

Atom	y (Å)	z (Å)
Cl1	0.000	0.434
F2	0.000	-1.356
F3	1.901	0.268
F4	-1.901	0.268

	Cl1	F2	F3	F4
Cl1		1.7905	1.9079	1.9079
F2	1.7905		2.5006	2.5006
F3	1.9079	2.5006		3.8015
F4	1.9079	2.5006	3.8015

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	85.018		F2	Cl1	F4	85.018
F3	Cl1	F4	170.036

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

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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