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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	-759.458711
Energy at 298.15K
HF Energy	-759.458711
Nuclear repulsion energy	185.817039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	611	611	0.01	27.76	0.11	0.19
2	A₂"	462	462	28.35	0.00	0.75	0.86
3	E'	608	608	374.02	16.38	0.75	0.86
3	E'	608	608	374.61	16.27	0.75	0.86
4	E'	184i	184i	9.26	4.31	0.75	0.86
4	E'	184i	184i	9.27	4.28	0.75	0.86

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.707
F3	1.478	-0.853
F4	-1.478	-0.853

	Cl1	F2	F3	F4
Cl1		1.7067	1.7067	1.7067
F2	1.7067		2.9561	2.9561
F3	1.7067	2.9561		2.9561
F4	1.7067	2.9561	2.9561

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-759.510799
Energy at 298.15K
HF Energy	-759.510799
Nuclear repulsion energy	198.153721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	838	838	51.50	12.58	0.12	0.21
2	A₁	578	578	2.96	24.54	0.36	0.53
3	A₁	364	364	15.36	0.59	0.15	0.26
4	B₁	352	352	17.88	0.04	0.75	0.86
5	B₂	733	733	564.41	0.34	0.75	0.86
6	B₂	467	467	0.86	1.43	0.75	0.86

Atom	y (Å)	z (Å)
Cl1	0.000	0.366
F2	0.000	-1.220
F3	1.681	0.264
F4	-1.681	0.264

	Cl1	F2	F3	F4
Cl1		1.5859	1.6846	1.6846
F2	1.5859		2.2422	2.2422
F3	1.6846	2.2422		3.3630
F4	1.6846	2.2422	3.3630

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	120.000		F2	Cl1	F4	120.000
F3	Cl1	F4	120.000

Number	Element	Mulliken
1	Cl	1.023
2	F	-0.341
3	F	-0.341
4	F	-0.341

<r²>	96.714
(<r²>)^1/2	9.834

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	86.510		F2	Cl1	F4	86.510
F3	Cl1	F4	173.020

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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