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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	-1194.315618
Energy at 298.15K	-1194.317955
HF Energy	-1193.766097
Nuclear repulsion energy	192.933565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	2684	2566
2	A	887	848
3	A	481	460
4	A	308	294
5	A	202	194
6	B	2683	2565
7	B	875	837
8	B	481	460
9	B	336	321

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
S2	0.000	1.684	-0.394
S3	0.000	-1.684	-0.394
H4	-1.330	1.767	-0.586
H5	1.330	-1.767	-0.586

	S1	S2	S3	H4	H5
S1		2.0997	2.0997	2.6425	2.6425
S2	2.0997		3.3682	1.3466	3.7033
S3	2.0997	3.3682		3.7033	1.3466
H4	2.6425	1.3466	3.7033		4.4229
H5	2.6425	3.7033	1.3466	4.4229

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD(T)=FULL/TZVP

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	-1194.315256
Energy at 298.15K	-1194.317599
HF Energy	-1193.765575
Nuclear repulsion energy	192.944394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2677	2559
2	A'	891	851
3	A'	482	461
4	A'	336	321
5	A'	203	194
6	A"	2678	2561
7	A"	880	841
8	A"	482	461
9	A"	310	296

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.858	0.000
S2	-0.053	-0.396	1.683
S3	-0.053	-0.396	-1.683
H4	1.281	-0.524	1.812
H5	1.281	-0.524	-1.812

	S1	S2	S3	H4	H5
S1		2.0993	2.0993	2.6411	2.6411
S2	2.0993		3.3670	1.3471	3.7441
S3	2.0993	3.3670		3.7441	1.3471
H4	2.6411	1.3471	3.7441		3.6244
H5	2.6411	3.7441	1.3471	3.6244

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.731		S1	S3	H5	97.731
S2	S1	S3	106.659

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.653		S1	S3	H5	97.653
S2	S1	S3	106.627