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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	-1194.088487
Energy at 298.15K	-1194.090872
HF Energy	-1193.683807
Nuclear repulsion energy	194.434954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2687	2537	1.32
2	A	928	876	0.85
3	A	497	469	0.89
4	A	310	293	29.20
5	A	211	199	0.02
6	B	2687	2537	29.43
7	B	914	863	14.30
8	B	505	477	16.56
9	B	342	323	20.98

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.848
S2	0.000	1.672	-0.387
S3	0.000	-1.672	-0.387
H4	-1.331	1.776	-0.590
H5	1.331	-1.776	-0.590

	S1	S2	S3	H4	H5
S1		2.0794	2.0794	2.6447	2.6447
S2	2.0794		3.3449	1.3505	3.7023
S3	2.0794	3.3449		3.7023	1.3505
H4	2.6447	1.3505	3.7023		4.4396
H5	2.6447	3.7023	1.3505	4.4396

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD/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	-1194.088048
Energy at 298.15K	-1194.090441
HF Energy	-1193.683295
Nuclear repulsion energy	194.439622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2679	2530	36.74
2	A'	929	877	8.37
3	A'	497	469	0.78
4	A'	341	322	22.19
5	A'	213	201	0.22
6	A"	2681	2531	2.35
7	A"	920	869	9.42
8	A"	506	478	18.24
9	A"	314	296	12.41

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.845	0.000
S2	-0.053	-0.390	1.672
S3	-0.053	-0.390	-1.672
H4	1.282	-0.526	1.826
H5	1.282	-0.526	-1.826

	S1	S2	S3	H4	H5
S1		2.0788	2.0788	2.6453	2.6453
S2	2.0788		3.3444	1.3512	3.7466
S3	2.0788	3.3444		3.7466	1.3512
H4	2.6453	1.3512	3.7466		3.6512
H5	2.6453	3.7466	1.3512	3.6512

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.675		S1	S3	H5	98.675
S2	S1	S3	107.086

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.710		S1	S3	H5	98.710
S2	S1	S3	107.110