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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	-1194.214718
Energy at 298.15K	-1194.217147
HF Energy	-1193.722643
Nuclear repulsion energy	196.446133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2746	2593	0.05
2	A	904	854	0.13
3	A	518	489	0.42
4	A	319	301	24.56
5	A	212	200	0.00
6	B	2745	2592	0.47
7	B	891	841	9.64
8	B	518	489	21.88
9	B	344	325	18.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.841
S2	0.000	1.654	-0.385
S3	0.000	-1.654	-0.385
H4	-1.325	1.753	-0.566
H5	1.325	-1.753	-0.566

	S1	S2	S3	H4	H5
S1		2.0584	2.0584	2.6097	2.6097
S2	2.0584		3.3074	1.3411	3.6602
S3	2.0584	3.3074		3.6602	1.3411
H4	2.6097	1.3411	3.6602		4.3955
H5	2.6097	3.6602	1.3411	4.3955

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/6-31G(2df,p)

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	-1194.214528
Energy at 298.15K	-1194.216976
HF Energy	-1193.722419
Nuclear repulsion energy	196.516012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2740	2588	0.18
2	A'	907	857	3.64
3	A'	518	490	0.43
4	A'	345	326	18.60
5	A'	212	201	0.05
6	A"	2743	2591
7	A"	894	845	7.01
8	A"	519	491	23.79
9	A"	330	312	10.42

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.839	0.000
S2	-0.053	-0.387	1.652
S3	-0.053	-0.387	-1.652
H4	1.275	-0.513	1.793
H5	1.275	-0.513	-1.793

	S1	S2	S3	H4	H5
S1		2.0576	2.0576	2.6087	2.6087
S2	2.0576		3.3050	1.3413	3.6944
S3	2.0576	3.3050		3.6944	1.3413
H4	2.6087	1.3413	3.6944		3.5852
H5	2.6087	3.6944	1.3413	3.5852

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.067		S1	S3	H5	98.067
S2	S1	S3	106.911

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.045		S1	S3	H5	98.045
S2	S1	S3	106.860