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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	-1194.325646
Energy at 298.15K	-1194.328064
HF Energy	-1193.796718
Nuclear repulsion energy	197.247894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2740	2607	0.12
2	A	895	851	0.06
3	A	512	487	0.38
4	A	320	305	20.29
5	A	212	202	0.00
6	B	2739	2607	0.12
7	B	881	839	9.71
8	B	509	484	21.34
9	B	345	328	15.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.837
S2	0.000	1.648	-0.386
S3	0.000	-1.648	-0.386
H4	-1.326	1.771	-0.511
H5	1.326	-1.771	-0.511

	S1	S2	S3	H4	H5
S1		2.0523	2.0523	2.5901	2.5901
S2	2.0523		3.2958	1.3372	3.6689
S3	2.0523	3.2958		3.6689	1.3372
H4	2.5901	1.3372	3.6689		4.4242
H5	2.5901	3.6689	1.3372	4.4242

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/Def2TZVPP

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	-1194.325451
Energy at 298.15K	-1194.327884
HF Energy	-1193.796432
Nuclear repulsion energy	197.295684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2734	2602	0.66
2	A'	898	854	3.51
3	A'	512	487	0.45
4	A'	345	329	15.56
5	A'	212	202	0.05
6	A"	2737	2605	0.15
7	A"	884	841	7.01
8	A"	509	485	23.37
9	A"	330	314	9.12

Atom	x (Å)	y (Å)	z (Å)
S1	-0.052	0.828	0.000
S2	-0.052	-0.396	1.647
S3	-0.052	-0.396	-1.647
H4	1.250	-0.289	1.933
H5	1.250	-0.289	-1.933

	S1	S2	S3	H4	H5
S1		2.0520	2.0520	2.5843	2.5843
S2	2.0520		3.2941	1.3373	3.8105
S3	2.0520	3.2941		3.8105	1.3373
H4	2.5843	1.3373	3.8105		3.8650
H5	2.5843	3.8105	1.3373	3.8650

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.419		S1	S3	H5	97.419
S2	S1	S3	106.824

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.112		S1	S3	H5	97.112
S2	S1	S3	106.768