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	hartrees
Energy at 0K	-1189.865582
Energy at 298.15K	-1189.867532
HF Energy	-1189.865582
Nuclear repulsion energy	178.758240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2425	2340	50.82
2	A'	799	771	3.64
3	A'	406	392	0.75
4	A'	293	283	31.33
5	A'	152	147	0.14
6	A"	2424	2339	0.11
7	A"	796	768	0.52
8	A"	395	381	28.55
9	A"	261	252	12.02

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.947	0.000
S2	-0.055	-0.440	1.813
S3	-0.055	-0.440	-1.813
H4	1.317	-0.533	1.931
H5	1.317	-0.533	-1.931

	S1	S2	S3	H4	H5
S1		2.2828	2.2828	2.7926	2.7926
S2	2.2828		3.6268	1.3798	3.9889
S3	2.2828	3.6268		3.9889	1.3798
H4	2.7926	1.3798	3.9889		3.8622
H5	2.7926	3.9889	1.3798	3.8622

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.232		S1	S3	H5	96.232
S2	S1	S3	105.196

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYPultrafine/3-21G

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	-0.041
2	S	-0.079
3	S	-0.079
4	H	0.100
5	H	0.100

	x	y	z	Total
	2.589	-0.452	0.000	2.628
CHELPG
AIM
ESP

	x	y	z
x	5.141	-0.376	0.000
y	-0.376	5.835	0.000
z	0.000	0.000	12.997

<r²>	163.000
(<r²>)^1/2	12.767