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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	-1195.254050
Energy at 298.15K	-1195.256141
HF Energy	-1195.254050
Nuclear repulsion energy	182.344669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2526	2416	0.12
2	A	812	777	0.00
3	A	430	412	1.18
4	A	296	283	47.96
5	A	168	161	0.01
6	B	2527	2417	53.93
7	B	806	771	4.94
8	B	419	401	28.58
9	B	313	300	29.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.912
S2	0.000	1.788	-0.417
S3	0.000	-1.788	-0.417
H4	-1.363	1.869	-0.618
H5	1.363	-1.869	-0.618

	S1	S2	S3	H4	H5
S1		2.2276	2.2276	2.7729	2.7729
S2	2.2276		3.5756	1.3796	3.9076
S3	2.2276	3.5756		3.9076	1.3796
H4	2.7729	1.3796	3.9076		4.6260
H5	2.7729	3.9076	1.3796	4.6260

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: HSEh1PBE/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	-1195.252905
Energy at 298.15K	-1195.254925
HF Energy	-1195.252905
Nuclear repulsion energy	182.197455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2511	2402	69.57
2	A'	806	771	5.69
3	A'	430	411	0.93
4	A'	293	280	36.33
5	A'	169	162	0.35
6	A"	2510	2401	0.01
7	A"	805	770	1.39
8	A"	420	402	33.19
9	A"	259	248	13.70

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.905	0.000
S2	-0.055	-0.420	1.791
S3	-0.055	-0.420	-1.791
H4	1.314	-0.523	1.948
H5	1.314	-0.523	-1.948

	S1	S2	S3	H4	H5
S1		2.2276	2.2276	2.7757	2.7757
S2	2.2276		3.5818	1.3812	3.9824
S3	2.2276	3.5818		3.9824	1.3812
H4	2.7757	1.3812	3.9824		3.8953
H5	2.7757	3.9824	1.3812	3.8953

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.696		S1	S3	H5	97.696
S2	S1	S3	106.751

Number	Element	Mulliken
1	S	-0.049
2	S	-0.076
3	S	-0.076
4	H	0.100
5	H	0.100

	x	y	z	Total
	0.000	0.000	-0.704	0.704
CHELPG
AIM
ESP

	x	y	z
x	5.377	-0.834	0.000
y	-0.834	12.851	0.000
z	0.000	0.000	6.108