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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	-1194.545439
Energy at 298.15K	-1194.547811
HF Energy	-1193.814094
Nuclear repulsion energy	195.569932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	2676	2579
2	A	886	854
3	A	498	480
4	A	310	299
5	A	205	198
6	B	2675	2577
7	B	874	842
8	B	497	479
9	B	335	323

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.850
S2	0.000	1.658	-0.390
S3	0.000	-1.658	-0.390
H4	-1.328	1.752	-0.556
H5	1.328	-1.752	-0.556

	S1	S2	S3	H4	H5
S1		2.0703	2.0703	2.6095	2.6095
S2	2.0703		3.3165	1.3417	3.6635
S3	2.0703	3.3165		3.6635	1.3417
H4	2.6095	1.3417	3.6635		4.3970
H5	2.6095	3.6635	1.3417	4.3970

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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	-1194.545342
Energy at 298.15K	-1194.547733
HF Energy	-1193.813932
Nuclear repulsion energy	195.654142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2670	2573
2	A'	889	857
3	A'	499	480
4	A'	336	324
5	A'	206	198
6	A"	2672	2575
7	A"	876	844
8	A"	498	480
9	A"	322	310

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.848	0.000
S2	-0.053	-0.392	1.657
S3	-0.053	-0.392	-1.657
H4	1.277	-0.510	1.785
H5	1.277	-0.510	-1.785

	S1	S2	S3	H4	H5
S1		2.0693	2.0693	2.6079	2.6079
S2	2.0693		3.3141	1.3421	3.6926
S3	2.0693	3.3141		3.6926	1.3421
H4	2.6079	1.3421	3.6926		3.5707
H5	2.6079	3.6926	1.3421	3.5707

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.479		S1	S3	H5	97.479
S2	S1	S3	106.446

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.429		S1	S3	H5	97.429
S2	S1	S3	106.412