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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2 trans	¹A
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-1193.747605
Energy at 298.15K	-1193.749595
HF Energy	-1193.567402
Nuclear repulsion energy	180.086131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2511	2348	0.33
2	A	825	771	0.00
3	A	408	382	1.33
4	A	261	244	42.19
5	A	166	155	0.03
6	B	2508	2346	65.39
7	B	820	766	5.90
8	B	418	391	8.48
9	B	281	263	27.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.945
S2	0.000	1.798	-0.432
S3	0.000	-1.798	-0.432
H4	-1.360	1.858	-0.650
H5	1.360	-1.858	-0.650

	S1	S2	S3	H4	H5
S1		2.2646	2.2646	2.8013	2.8013
S2	2.2646		3.5962	1.3789	3.9072
S3	2.2646	3.5962		3.9072	1.3789
H4	2.8013	1.3789	3.9072		4.6056
H5	2.8013	3.9072	1.3789	4.6056

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CID/6-31G

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-1193.746572
Energy at 298.15K	-1193.748531
HF Energy	-1193.566160
Nuclear repulsion energy	179.913107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2504	2341	80.37
2	A'	822	769	7.02
3	A'	407	381	0.97
4	A'	277	259	32.60
5	A'	168	157	0.27
6	A"	2500	2338	0.24
7	A"	823	770	1.26
8	A"	419	391	9.99
9	A"	238	223	15.22

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.938	0.000
S2	-0.055	-0.435	1.801
S3	-0.055	-0.435	-1.801
H4	1.313	-0.545	1.946
H5	1.313	-0.545	-1.946

	S1	S2	S3	H4	H5
S1		2.2651	2.2651	2.8037	2.8037
S2	2.2651		3.6021	1.3799	3.9907
S3	2.2651	3.6021		3.9907	1.3799
H4	2.8037	1.3799	3.9907		3.8927
H5	2.8037	3.9907	1.3799	3.8927

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.524		S1	S3	H5	97.524
S2	S1	S3	105.124

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.591		S1	S3	H5	97.591
S2	S1	S3	105.334