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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	-1195.210611
Energy at 298.15K	-1195.212887
HF Energy	-1195.210611
Nuclear repulsion energy	191.908207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2574	2539	1.07
2	A	839	828	1.05
3	A	462	456	0.52
4	A	334	329	30.21
5	A	195	192	0.09
6	B	2573	2538	18.73
7	B	824	812	14.84
8	B	432	426	42.93
9	B	355	350	22.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.829
S2	0.000	1.716	-0.379
S3	0.000	-1.716	-0.379
H4	-1.345	1.836	-0.574
H5	1.345	-1.836	-0.574

	S1	S2	S3	H4	H5
S1		2.0984	2.0984	2.6736	2.6736
S2	2.0984		3.4314	1.3644	3.8024
S3	2.0984	3.4314		3.8024	1.3644
H4	2.6736	1.3644	3.8024		4.5513
H5	2.6736	3.8024	1.3644	4.5513

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: PBEPBE/6-31G**

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	-1195.210201
Energy at 298.15K	-1195.212458
HF Energy	-1195.210201
Nuclear repulsion energy	191.946888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2564	2529	25.34
2	A'	839	827	4.63
3	A'	463	457	0.63
4	A'	342	338	22.33
5	A'	195	193	0.18
6	A"	2565	2530	1.16
7	A"	827	815	11.53
8	A"	434	428	52.08
9	A"	326	321	7.84

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.827	0.000
S2	-0.054	-0.382	1.715
S3	-0.054	-0.382	-1.715
H4	1.295	-0.509	1.883
H5	1.295	-0.509	-1.883

	S1	S2	S3	H4	H5
S1		2.0976	2.0976	2.6738	2.6738
S2	2.0976		3.4296	1.3652	3.8445
S3	2.0976	3.4296		3.8445	1.3652
H4	2.6738	1.3652	3.8445		3.7662
H5	2.6738	3.8445	1.3652	3.7662

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.869		S1	S3	H5	98.869
S2	S1	S3	109.691

Number	Element	Mulliken
1	S	-0.062
2	S	-0.077
3	S	-0.077
4	H	0.108
5	H	0.108

	x	y	z	Total
	0.000	0.000	-0.702	0.702
CHELPG
AIM
ESP

	x	y	z
x	5.563	-0.750	0.000
y	-0.750	12.086	0.000
z	0.000	0.000	5.968