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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	-1194.521336
Energy at 298.15K	-1194.523707
HF Energy	-1193.812239
Nuclear repulsion energy	195.305511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	2673	2560
2	A	883	846
3	A	499	478
4	A	311	298
5	A	205	197
6	B	2671	2559
7	B	872	835
8	B	498	477
9	B	333	319

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.849
S2	0.000	1.662	-0.389
S3	0.000	-1.662	-0.389
H4	-1.327	1.750	-0.568
H5	1.327	-1.750	-0.568

	S1	S2	S3	H4	H5
S1		2.0727	2.0727	2.6139	2.6139
S2	2.0727		3.3244	1.3421	3.6653
S3	2.0727	3.3244		3.6653	1.3421
H4	2.6139	1.3421	3.6653		4.3922
H5	2.6139	3.6653	1.3421	4.3922

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD(T)=FULL/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	-1194.521163
Energy at 298.15K	-1194.523555
HF Energy	-1193.811978
Nuclear repulsion energy	195.405499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2664	2552
2	A'	888	850
3	A'	500	479
4	A'	337	322
5	A'	206	197
6	A"	2666	2554
7	A"	875	838
8	A"	500	479
9	A"	321	308

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.847	0.000
S2	-0.053	-0.391	1.661
S3	-0.053	-0.391	-1.661
H4	1.278	-0.515	1.788
H5	1.278	-0.515	-1.788

	S1	S2	S3	H4	H5
S1		2.0713	2.0713	2.6123	2.6123
S2	2.0713		3.3218	1.3429	3.6992
S3	2.0713	3.3218		3.6992	1.3429
H4	2.6123	1.3429	3.6992		3.5765
H5	2.6123	3.6992	1.3429	3.5765

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.595		S1	S3	H5	97.595
S2	S1	S3	106.633

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.545		S1	S3	H5	97.545
S2	S1	S3	106.616