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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	-1195.678937
Energy at 298.15K	-1195.681020
HF Energy	-1195.678937
Nuclear repulsion energy	182.497996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2534	2398	0.13
2	A	816	773	0.00
3	A	432	409	1.17
4	A	288	272	48.24
5	A	169	160	0.01
6	B	2535	2399	54.20
7	B	811	767	5.12
8	B	423	400	27.62
9	B	306	290	29.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.912
S2	0.000	1.786	-0.417
S3	0.000	-1.786	-0.417
H4	-1.361	1.868	-0.615
H5	1.361	-1.868	-0.615

	S1	S2	S3	H4	H5
S1		2.2261	2.2261	2.7698	2.7698
S2	2.2261		3.5715	1.3775	3.9036
S3	2.2261	3.5715		3.9036	1.3775
H4	2.7698	1.3775	3.9036		4.6216
H5	2.7698	3.9036	1.3775	4.6216

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: mPW1PW91/6-31G

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	-1195.677791
Energy at 298.15K	-1195.679828
HF Energy	-1195.677791
Nuclear repulsion energy	182.352761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2523	2388	70.25
2	A'	812	769	5.98
3	A'	432	409	0.90
4	A'	296	280	36.52
5	A'	171	162	0.36
6	A"	2522	2388	0.04
7	A"	812	768	1.31
8	A"	424	401	31.91
9	A"	261	247	13.93

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.905	0.000
S2	-0.055	-0.420	1.789
S3	-0.055	-0.420	-1.789
H4	1.312	-0.523	1.945
H5	1.312	-0.523	-1.945

	S1	S2	S3	H4	H5
S1		2.2262	2.2262	2.7727	2.7727
S2	2.2262		3.5777	1.3790	3.9769
S3	2.2262	3.5777		3.9769	1.3790
H4	2.7727	1.3790	3.9769		3.8891
H5	2.7727	3.9769	1.3790	3.8891

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.670		S1	S3	H5	97.670
S2	S1	S3	106.675

Number	Element	Mulliken
1	S	-0.049
2	S	-0.075
3	S	-0.075
4	H	0.099
5	H	0.099

	x	y	z	Total
	0.000	0.000	-0.701	0.701
CHELPG
AIM
ESP

	x	y	z
x	5.360	-0.829	0.000
y	-0.829	12.776	0.000
z	0.000	0.000	6.105