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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	-1195.829313
Energy at 298.15K	-1195.831723
HF Energy	-1195.829313
Nuclear repulsion energy	195.779952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2729	2609	0.42
2	A	897	857	0.02
3	A	506	484	0.26
4	A	319	305	21.82
5	A	211	202	0.00
6	B	2728	2608	1.20
7	B	886	847	7.66
8	B	498	476	23.69
9	B	341	326	15.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.832
S2	0.000	1.663	-0.388
S3	0.000	-1.663	-0.388
H4	-1.332	1.847	-0.455
H5	1.332	-1.847	-0.455

	S1	S2	S3	H4	H5
S1		2.0625	2.0625	2.6162	2.6162
S2	2.0625		3.3255	1.3466	3.7545
S3	2.0625	3.3255		3.7545	1.3466
H4	2.6162	1.3466	3.7545		4.5544
H5	2.6162	3.7545	1.3466	4.5544

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: wB97X-D/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	-1195.829112
Energy at 298.15K	-1195.831542
HF Energy	-1195.829112
Nuclear repulsion energy	195.832299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2718	2599	2.95
2	A'	900	860	3.20
3	A'	506	484	0.29
4	A'	344	329	16.62
5	A'	212	202	0.05
6	A"	2720	2601	0.46
7	A"	887	848	5.32
8	A"	499	477	25.49
9	A"	330	316	8.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.052	0.825	0.000
S2	-0.052	-0.395	1.662
S3	-0.052	-0.395	-1.662
H4	1.254	-0.285	1.969
H5	1.254	-0.285	-1.969

	S1	S2	S3	H4	H5
S1		2.0621	2.0621	2.6109	2.6109
S2	2.0621		3.3246	1.3466	3.8606
S3	2.0621	3.3246		3.8606	1.3466
H4	2.6109	1.3466	3.8606		3.9376
H5	2.6109	3.8606	1.3466	3.9376

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.043		S1	S3	H5	98.043
S2	S1	S3	107.450

Number	Element	Mulliken
1	S	-0.036
2	S	-0.100
3	S	-0.100
4	H	0.119
5	H	0.119

	x	y	z	Total
	0.000	0.000	-0.573	0.573
CHELPG
AIM
ESP

	x	y	z
x	6.430	-0.626	0.000
y	-0.626	11.911	0.000
z	0.000	0.000	7.011