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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	-1195.926588
Energy at 298.15K	-1195.928981
HF Energy	-1195.926588
Nuclear repulsion energy	194.538493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2635	2526	0.69
2	A	887	850	0.63
3	A	483	463	0.85
4	A	344	330	33.58
5	A	204	195	0.09
6	B	2633	2524	12.81
7	B	875	839	13.24
8	B	468	449	33.01
9	B	366	351	25.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.833
S2	0.000	1.682	-0.380
S3	0.000	-1.682	-0.380
H4	-1.330	1.786	-0.584
H5	1.330	-1.786	-0.584

	S1	S2	S3	H4	H5
S1		2.0741	2.0741	2.6395	2.6395
S2	2.0741		3.3638	1.3495	3.7198
S3	2.0741	3.3638		3.7198	1.3495
H4	2.6395	1.3495	3.7198		4.4537
H5	2.6395	3.7198	1.3495	4.4537

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B1B95/6-311G*

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	-1195.926038
Energy at 298.15K	-1195.928345
HF Energy	-1195.926038
Nuclear repulsion energy	194.548340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2616	2508	17.56
2	A'	888	851	5.20
3	A'	483	463	0.66
4	A'	334	320	25.79
5	A'	204	196	0.26
6	A"	2618	2509	1.86
7	A"	876	840	8.59
8	A"	468	449	39.63
9	A"	299	286	11.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.831	0.000
S2	-0.053	-0.383	1.681
S3	-0.053	-0.383	-1.681
H4	1.281	-0.514	1.837
H5	1.281	-0.514	-1.837

	S1	S2	S3	H4	H5
S1		2.0737	2.0737	2.6393	2.6393
S2	2.0737		3.3619	1.3502	3.7648
S3	2.0737	3.3619		3.7648	1.3502
H4	2.6393	1.3502	3.7648		3.6737
H5	2.6393	3.7648	1.3502	3.6737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.669		S1	S3	H5	98.669
S2	S1	S3	108.368

Number	Element	Mulliken
1	S	-0.043
2	S	-0.151
3	S	-0.151
4	H	0.172
5	H	0.172

	x	y	z	Total
	0.000	0.000	-0.765	0.765
CHELPG
AIM
ESP

<r²>	141.963
(<r²>)^1/2	11.915