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	hartrees
Energy at 0K	-1356.766398
Energy at 298.15K	-1356.769966
HF Energy	-1356.766398
Nuclear repulsion energy	614.588596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	776	772	374.77
2	A₁	618	614	2.87
3	A₁	524	521	57.67
4	A₁	357	355	2.85
5	B₁	418	415	0.00
6	B₂	572	568	0.00
7	B₂	289	287	0.00
8	E	848	842	305.60
8	E	848	842	305.60
9	E	488	485	8.47
9	E	488	485	8.47
10	E	371	369	0.34
10	E	371	369	0.34
11	E	229	227	0.00
11	E	229	227	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	-0.260
Cl2	0.000	0.000	1.853
F3	0.000	1.649	-0.283
F4	1.649	0.000	-0.283
F5	0.000	-1.649	-0.283
F6	-1.649	0.000	-0.283
F7	0.000	0.000	-1.904

	S1	Cl2	F3	F4	F5	F6	F7
S1		2.1123	1.6490	1.6490	1.6490	1.6490	1.6443
Cl2	2.1123		2.6983	2.6983	2.6983	2.6983	3.7567
F3	1.6490	2.6983		2.3318	3.2976	2.3318	2.3120
F4	1.6490	2.6983	2.3318		2.3318	3.2976	2.3120
F5	1.6490	2.6983	3.2976	2.3318		2.3318	2.3120
F6	1.6490	2.6983	2.3318	3.2976	2.3318		2.3120
F7	1.6443	3.7567	2.3120	2.3120	2.3120	2.3120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	S1	F3	90.818	Cl2	S1	F4	90.818
Cl2	S1	F5	90.818	Cl2	S1	F6	90.818
Cl2	S1	F7	180.000	F3	S1	F4	89.988
F3	S1	F5	178.364	F3	S1	F6	89.988
F3	S1	F7	89.182	F4	S1	F5	89.988
F4	S1	F6	178.364	F4	S1	F7	89.182
F5	S1	F6	89.988	F5	S1	F7	89.182
F6	S1	F7	89.182

All results from a given calculation for SF₅Cl (sulfur chloropentafluoride)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	2.058
2	Cl	-0.113
3	F	-0.379
4	F	-0.379
5	F	-0.379
6	F	-0.379
7	F	-0.431

	x	y	z	Total
	0.000	0.000	0.784	0.784
CHELPG
AIM
ESP

<r²>	224.506
(<r²>)^1/2	14.984

All results from a given calculation for SF5Cl (sulfur chloropentafluoride)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for SF₅Cl (sulfur chloropentafluoride)