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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	-1195.547036
Energy at 298.15K	-1195.549367
HF Energy	-1195.547036
Nuclear repulsion energy	183.277339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2539	2539	0.08
2	A	852	852	0.00
3	A	437	437	2.11
4	A	390	390	44.29
5	A	164	164	0.08
6	B	2540	2540	45.75
7	B	844	844	6.88
8	B	438	438	17.59
9	B	403	403	30.45

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.926
S2	0.000	1.765	-0.423
S3	0.000	-1.765	-0.423
H4	-1.355	1.827	-0.646
H5	1.355	-1.827	-0.646

	S1	S2	S3	H4	H5
S1		2.2217	2.2217	2.7650	2.7650
S2	2.2217		3.5309	1.3748	3.8456
S3	2.2217	3.5309		3.8456	1.3748
H4	2.7650	1.3748	3.8456		4.5486
H5	2.7650	3.8456	1.3748	4.5486

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: M06-2X/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	-1195.545802
Energy at 298.15K	-1195.547968
HF Energy	-1195.545802
Nuclear repulsion energy	183.086990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2518	2518	61.20
2	A'	808	808	8.13
3	A'	435	435	0.86
4	A'	341	341	34.10
5	A'	165	165	0.26
6	A"	2518	2518	0.02
7	A"	810	810	1.71
8	A"	439	439	20.89
9	A"	318	318	13.27

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.918	0.000
S2	-0.055	-0.428	1.768
S3	-0.055	-0.428	-1.768
H4	1.308	-0.500	1.943
H5	1.308	-0.500	-1.943

	S1	S2	S3	H4	H5
S1		2.2221	2.2221	2.7644	2.7644
S2	2.2221		3.5363	1.3760	3.9539
S3	2.2221	3.5363		3.9539	1.3760
H4	2.7644	1.3760	3.9539		3.8854
H5	2.7644	3.9539	1.3760	3.8854

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.706		S1	S3	H5	97.706
S2	S1	S3	105.238

Number	Element	Mulliken
1	S	-0.044
2	S	-0.067
3	S	-0.067
4	H	0.089
5	H	0.089

	x	y	z	Total
	0.000	0.000	-0.723	0.723
CHELPG
AIM
ESP

	x	y	z
x	5.489	-0.859	0.000
y	-0.859	12.564	0.000
z	0.000	0.000	6.340