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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	-1182.183461
Energy at 298.15K	-1182.185733
HF Energy	-1182.183461
Nuclear repulsion energy	193.882581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2960	2614	0.00
2	A	1000	883	0.44
3	A	598	528	1.07
4	A	284	251	18.09
5	A	219	194	0.20
6	B	2960	2614	61.64
7	B	998	881	17.88
8	B	594	524	13.58
9	B	299	264	9.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.878
S2	0.000	1.655	-0.405
S3	0.000	-1.655	-0.405
H4	-1.353	1.747	-0.537
H5	1.353	-1.747	-0.537

	S1	S2	S3	H4	H5
S1		2.0948	2.0948	2.6239	2.6239
S2	2.0948		3.3108	1.3625	3.6635
S3	2.0948	3.3108		3.6635	1.3625
H4	2.6239	1.3625	3.6635		4.4187
H5	2.6239	3.6635	1.3625	4.4187

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: HSEh1PBE/STO-3G

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	-1182.182999
Energy at 298.15K	-1182.185274
HF Energy	-1182.182999
Nuclear repulsion energy	193.889228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2953	2608	69.44
2	A'	1007	890	18.56
3	A'	597	527	1.04
4	A'	299	264	13.65
5	A'	221	195	0.74
6	A"	2951	2606	1.62
7	A"	997	881	4.41
8	A"	594	525	13.36
9	A"	284	251	5.87

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.877	0.000
S2	-0.054	-0.406	1.656
S3	-0.054	-0.406	-1.656
H4	1.301	-0.516	1.759
H5	1.301	-0.516	-1.759

	S1	S2	S3	H4	H5
S1		2.0947	2.0947	2.6212	2.6212
S2	2.0947		3.3119	1.3633	3.6757
S3	2.0947	3.3119		3.6757	1.3633
H4	2.6212	1.3633	3.6757		3.5181
H5	2.6212	3.6757	1.3633	3.5181

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.441		S1	S3	H5	96.441
S2	S1	S3	104.417

Number	Element	Mulliken
1	S	-0.002
2	S	0.010
3	S	0.010
4	H	-0.009
5	H	-0.009

	x	y	z	Total
	0.000	0.000	-0.278	0.278
CHELPG
AIM
ESP

	x	y	z
x	2.584	-0.894	0.000
y	-0.894	5.858	0.000
z	0.000	0.000	2.220