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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	-1195.849231
Energy at 298.15K	-1195.851519
HF Energy	-1195.849231
Nuclear repulsion energy	191.717764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2624	2533	0.51
2	A	862	832	0.26
3	A	464	448	0.42
4	A	317	306	27.33
5	A	197	190	0.01
6	B	2623	2532	9.02
7	B	850	820	7.58
8	B	442	427	34.88
9	B	343	331	20.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.848
S2	0.000	1.707	-0.388
S3	0.000	-1.707	-0.388
H4	-1.338	1.802	-0.582
H5	1.338	-1.802	-0.582

	S1	S2	S3	H4	H5
S1		2.1075	2.1075	2.6617	2.6617
S2	2.1075		3.4140	1.3550	3.7607
S3	2.1075	3.4140		3.7607	1.3550
H4	2.6617	1.3550	3.7607		4.4890
H5	2.6617	3.7607	1.3550	4.4890

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/TZVP

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	-1195.848807
Energy at 298.15K	-1195.851091
HF Energy	-1195.848807
Nuclear repulsion energy	191.761169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2612	2522	14.14
2	A'	865	835	3.13
3	A'	465	449	0.46
4	A'	339	327	20.84
5	A'	197	190	0.09
6	A"	2614	2523	0.39
7	A"	853	824	5.36
8	A"	444	428	40.07
9	A"	315	304	9.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.845	0.000
S2	-0.054	-0.390	1.706
S3	-0.054	-0.390	-1.706
H4	1.289	-0.515	1.851
H5	1.289	-0.515	-1.851

	S1	S2	S3	H4	H5
S1		2.1066	2.1066	2.6608	2.6608
S2	2.1066		3.4125	1.3558	3.8044
S3	2.1066	3.4125		3.8044	1.3558
H4	2.6608	1.3558	3.8044		3.7027
H5	2.6608	3.8044	1.3558	3.7027

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.120		S1	S3	H5	98.120
S2	S1	S3	108.183

Number	Element	Mulliken
1	S	-0.052
2	S	-0.081
3	S	-0.081
4	H	0.107
5	H	0.107

	x	y	z	Total
	0.000	0.000	-0.640	0.640
CHELPG
AIM
ESP

	x	y	z
x	5.748	-0.671	0.000
y	-0.671	11.734	0.000
z	0.000	0.000	6.230