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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	-1195.731324
Energy at 298.15K	-1195.733666
HF Energy	-1195.731324
Nuclear repulsion energy	194.493043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2679	2679	0.29
2	A	921	921	0.80
3	A	482	482	0.67
4	A	303	303	33.78
5	A	193	193	0.02
6	B	2678	2678	6.35
7	B	904	904	10.56
8	B	472	472	27.87
9	B	359	359	26.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.852
S2	0.000	1.670	-0.388
S3	0.000	-1.670	-0.388
H4	-1.327	1.752	-0.604
H5	1.327	-1.752	-0.604

	S1	S2	S3	H4	H5
S1		2.0805	2.0805	2.6364	2.6364
S2	2.0805		3.3409	1.3471	3.6773
S3	2.0805	3.3409		3.6773	1.3471
H4	2.6364	1.3471	3.6773		4.3962
H5	2.6364	3.6773	1.3471	4.3962

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: M06-2X/6-311G*

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	-1195.730703
Energy at 298.15K	-1195.732676
HF Energy	-1195.730703
Nuclear repulsion energy	194.467187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2616	2616	9.55
2	A'	911	911	6.80
3	A'	482	482	0.61
4	A'	232	232	25.14
5	A'	194	194	0.54
6	A"	2618	2618	0.62
7	A"	903	903	6.18
8	A"	473	473	29.78
9	A"	153	153	13.28

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.848	0.000
S2	-0.053	-0.393	1.670
S3	-0.053	-0.393	-1.670
H4	1.280	-0.497	1.829
H5	1.280	-0.497	-1.829

	S1	S2	S3	H4	H5
S1		2.0804	2.0804	2.6330	2.6330
S2	2.0804		3.3399	1.3468	3.7462
S3	2.0804	3.3399		3.7462	1.3468
H4	2.6330	1.3468	3.7462		3.6588
H5	2.6330	3.7462	1.3468	3.6588

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.283		S1	S3	H5	98.283
S2	S1	S3	106.815

Number	Element	Mulliken
1	S	-0.038
2	S	-0.151
3	S	-0.151
4	H	0.170
5	H	0.170

	x	y	z	Total
	0.000	0.000	-0.769	0.769
CHELPG
AIM
ESP

	x	y	z
x	5.718	-0.477	0.000
y	-0.477	11.102	0.000
z	0.000	0.000	6.440