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	hartrees
Energy at 0K	-1195.331258
Energy at 298.15K	-1195.333658
HF Energy	-1195.331258
Nuclear repulsion energy	196.506990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2673	2558	2.26
2	A'	884	846	3.43
3	A'	514	492	0.30
4	A'	335	321	17.88
5	A'	210	201	0.06
6	A"	2675	2560	0.35
7	A"	870	833	8.77
8	A"	505	483	29.81
9	A"	324	310	8.89

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.825	0.000
S2	-0.053	-0.381	1.661
S3	-0.053	-0.381	-1.661
H4	1.281	-0.500	1.818
H5	1.281	-0.500	-1.818

	S1	S2	S3	H4	H5
S1		2.0525	2.0525	2.6159	2.6159
S2	2.0525		3.3215	1.3487	3.7281
S3	2.0525	3.3215		3.7281	1.3487
H4	2.6159	1.3487	3.7281		3.6369
H5	2.6159	3.7281	1.3487	3.6369

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.424		S1	S3	H5	98.424
S2	S1	S3	108.023

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (C2 trans)

Conformer 2 (CS cis)

	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	-0.026
2	S	-0.179
3	S	-0.179
4	H	0.193
5	H	0.193

	x	y	z	Total
	1.835	-0.498	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	6.121	-0.257	0.000
y	-0.257	6.743	0.000
z	0.000	0.000	11.788

<r²>	138.655
(<r²>)^1/2	11.775