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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C4V	¹A₁
1	2	no	D3H	¹A₁^'

	hartrees
Energy at 0K	-957.995764
Energy at 298.15K	-957.998812
HF Energy	-956.436480
Nuclear repulsion energy	421.495602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	755	718	97.07
2	A₁	556	529	0.09
3	A₁	497	473	39.27
4	B₁	389	370	0.00
5	B₂	495	471	0.00
6	B₂	288	274	0.00
7	E	760	723	501.73
7	E	760	723	501.73
8	E	512	487	3.78
8	E	512	487	3.78
9	E	311	296	1.16
9	E	311	296	1.16

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.000	0.000	0.284
F2	0.000	0.000	-1.320
F3	0.000	1.646	0.196
F4	-1.646	0.000	0.196
F5	0.000	-1.646	0.196
F6	1.646	0.000	0.196

	Cl1	F2	F3	F4	F5	F6
Cl1		1.6033	1.6481	1.6481	1.6481	1.6481
F2	1.6033		2.2374	2.2374	2.2374	2.2374
F3	1.6481	2.2374		2.3274	3.2915	2.3274
F4	1.6481	2.2374	2.3274		2.3274	3.2915
F5	1.6481	2.2374	3.2915	2.3274		2.3274
F6	1.6481	2.2374	2.3274	3.2915	2.3274

All results from a given calculation for ClF₅ (chlorinepentafluoride)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (C4V)

Conformer 2 (D3H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	Cl1	F3	86.958	F2	Cl1	F4	86.958
F2	Cl1	F5	86.958	F2	Cl1	F6	86.958
F3	Cl1	F4	89.839	F3	Cl1	F5	173.917
F3	Cl1	F6	89.839	F4	Cl1	F5	89.839
F4	Cl1	F6	173.917	F5	Cl1	F6	89.839

	hartrees
Energy at 0K	-957.939073
Energy at 298.15K	-957.940913
HF Energy	-956.258552
Nuclear repulsion energy	391.172052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	567	540	0.00
2	A₁'	398	378	0.00
3	A₂"	789	751	378.98
4	A₂"	309	294	7.25
5	E'	688	654	37.27
5	E'	688	654	37.27
6	E'	444	422	236.63
6	E'	444	422	236.63
7	E'	86	82	11.39
7	E'	86	82	11.39
8	E"	283	270	0.00
8	E"	283	270	0.00

	Cl1	F2	F3	F4	F5	F6
Cl1		1.8295	1.8450	1.8450	1.8450	1.8295
F2	1.8295		2.5983	2.5983	2.5983	3.6591
F3	1.8450	2.5983		3.1956	3.1956	2.5983
F4	1.8450	2.5983	3.1956		3.1956	2.5983
F5	1.8450	2.5983	3.1956	3.1956		2.5983
F6	1.8295	3.6591	2.5983	2.5983	2.5983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	Cl1	F3	90.000	F2	Cl1	F4	90.000
F2	Cl1	F5	90.000	F2	Cl1	F6	180.000
F3	Cl1	F4	120.000	F3	Cl1	F5	120.000
F3	Cl1	F6	90.000	F4	Cl1	F5	120.000
F4	Cl1	F6	90.000	F5	Cl1	F6	90.000

All results from a given calculation for ClF5 (chlorinepentafluoride)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (C4V)

Conformer 2 (D3H)

All results from a given calculation for ClF₅ (chlorinepentafluoride)