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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	-1195.329951
Energy at 298.15K	-1195.332237
HF Energy	-1195.329951
Nuclear repulsion energy	193.624224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2559	2542	0.73
2	A	830	824	0.11
3	A	475	472	0.06
4	A	325	322	19.01
5	A	196	194	0.00
6	B	2557	2540	3.69
7	B	816	810	8.87
8	B	445	442	36.85
9	B	340	338	13.55

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.830
S2	0.000	1.693	-0.380
S3	0.000	-1.693	-0.380
H4	-1.346	1.807	-0.557
H5	1.346	-1.807	-0.557

	S1	S2	S3	H4	H5
S1		2.0815	2.0815	2.6461	2.6461
S2	2.0815		3.3869	1.3621	3.7547
S3	2.0815	3.3869		3.7547	1.3621
H4	2.6461	1.3621	3.7547		4.5067
H5	2.6461	3.7547	1.3621	4.5067

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: PBEPBE/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	-1195.329796
Energy at 298.15K	-1195.332085
HF Energy	-1195.329796
Nuclear repulsion energy	193.684474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2552	2534	6.42
2	A'	832	826	1.21
3	A'	475	472	0.13
4	A'	337	334	14.38
5	A'	196	194	0.03
6	A"	2553	2536	0.74
7	A"	818	812	7.42
8	A"	447	444	41.89
9	A"	327	325	5.68

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.828	0.000
S2	-0.054	-0.383	1.692
S3	-0.054	-0.383	-1.692
H4	1.295	-0.495	1.851
H5	1.295	-0.495	-1.851

	S1	S2	S3	H4	H5
S1		2.0809	2.0809	2.6448	2.6448
S2	2.0809		3.3832	1.3627	3.7921
S3	2.0809	3.3832		3.7921	1.3627
H4	2.6448	1.3627	3.7921		3.7016
H5	2.6448	3.7921	1.3627	3.7016

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.254		S1	S3	H5	98.254
S2	S1	S3	108.897

Number	Element	Mulliken
1	S	-0.046
2	S	-0.087
3	S	-0.087
4	H	0.110
5	H	0.110

	x	y	z	Total
	0.000	0.000	-0.552	0.552
CHELPG
AIM
ESP

	x	y	z
x	6.668	-0.750	0.000
y	-0.750	12.968	0.000
z	0.000	0.000	7.140