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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	-1189.710591
Energy at 298.15K	-1189.712622
HF Energy	-1189.710591
Nuclear repulsion energy	180.307760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2464	2368	0.03
2	A	809	778	0.09
3	A	419	403	1.16
4	A	286	275	45.85
5	A	155	149	0.01
6	B	2465	2369	31.70
7	B	806	775	3.05
8	B	406	390	25.47
9	B	306	294	29.94

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.949
S2	0.000	1.792	-0.436
S3	0.000	-1.792	-0.436
H4	-1.365	1.841	-0.615
H5	1.365	-1.841	-0.615

	S1	S2	S3	H4	H5
S1		2.2647	2.2647	2.7740	2.7740
S2	2.2647		3.5842	1.3771	3.8847
S3	2.2647	3.5842		3.8847	1.3771
H4	2.7740	1.3771	3.8847		4.5826
H5	2.7740	3.8847	1.3771	4.5826

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3PW91/3-21G

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	-1189.709399
Energy at 298.15K	-1189.711365
HF Energy	-1189.709399
Nuclear repulsion energy	180.128633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2453	2358	43.79
2	A'	805	774	4.52
3	A'	418	402	0.86
4	A'	288	277	34.20
5	A'	157	151	0.19
6	A"	2452	2357	0.06
7	A"	801	770	0.49
8	A"	406	391	29.94
9	A"	252	242	13.51

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.941	0.000
S2	-0.055	-0.438	1.797
S3	-0.055	-0.438	-1.797
H4	1.315	-0.526	1.919
H5	1.315	-0.526	-1.919

	S1	S2	S3	H4	H5
S1		2.2648	2.2648	2.7771	2.7771
S2	2.2648		3.5931	1.3785	3.9612
S3	2.2648	3.5931		3.9612	1.3785
H4	2.7771	1.3785	3.9612		3.8382
H5	2.7771	3.9612	1.3785	3.8382

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.165		S1	S3	H5	96.165
S2	S1	S3	104.620

Number	Element	Mulliken
1	S	-0.048
2	S	-0.102
3	S	-0.102
4	H	0.126
5	H	0.126

	x	y	z	Total
	0.000	0.000	-0.670	0.670
CHELPG
AIM
ESP

	x	y	z
x	5.165	-0.802	0.000
y	-0.802	12.627	0.000
z	0.000	0.000	5.907