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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	-759.319349
Energy at 298.15K
HF Energy	-759.319349
Nuclear repulsion energy	179.410706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	553	533	0.00
2	A₂"	406	391	29.93
3	E'	74i	71i	0.23
3	E'	74i	71i	0.23
4	E'	602	581	208.89
4	E'	602	581	208.88

Atom	x (Å)	y (Å)
Cl1	0.000	0.000
F2	0.000	1.768
F3	1.531	-0.884
F4	-1.531	-0.884

	Cl1	F2	F3	F4
Cl1		1.7676	1.7676	1.7676
F2	1.7676		3.0616	3.0616
F3	1.7676	3.0616		3.0616
F4	1.7676	3.0616	3.0616

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

using model chemistry: B3PW91/cc-pVDZ

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	-759.343771
Energy at 298.15K	-759.345044
HF Energy	-759.343771
Nuclear repulsion energy	190.849364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	728	703	41.15
2	A₁	534	516	3.34
3	A₁	296	285	14.33
4	B₁	316	305	20.80
5	B₂	748	722	383.31
6	B₂	391	377	1.06

Atom	y (Å)	z (Å)
Cl1	0.000	0.370
F2	0.000	-1.286
F3	1.737	0.294
F4	-1.737	0.294

	Cl1	F2	F3	F4
Cl1		1.6565	1.7388	1.7388
F2	1.6565		2.3482	2.3482
F3	1.7388	2.3482		3.4742
F4	1.7388	2.3482	3.4742

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	0.909
2	F	-0.303
3	F	-0.303
4	F	-0.303

<r²>	102.065
(<r²>)^1/2	10.103

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Cl1	F3	87.479		F2	Cl1	F4	87.479
F3	Cl1	F4	174.957

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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