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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	-1195.891025
Energy at 298.15K	-1195.893268
HF Energy	-1195.891025
Nuclear repulsion energy	193.404696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2585	2549	0.95
2	A	844	832	0.09
3	A	455	449	0.11
4	A	320	315	18.47
5	A	197	194	0.00
6	B	2583	2547	6.48
7	B	832	820	8.35
8	B	416	411	35.39
9	B	335	330	15.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.836
S2	0.000	1.694	-0.383
S3	0.000	-1.694	-0.383
H4	-1.338	1.797	-0.568
H5	1.338	-1.797	-0.568

	S1	S2	S3	H4	H5
S1		2.0864	2.0864	2.6441	2.6441
S2	2.0864		3.3870	1.3543	3.7430
S3	2.0864	3.3870		3.7430	1.3543
H4	2.6441	1.3543	3.7430		4.4810
H5	2.6441	3.7430	1.3543	4.4810

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B97D3/cc-pVTZ

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	-1195.890862
Energy at 298.15K	-1195.893106
HF Energy	-1195.890862
Nuclear repulsion energy	193.557969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2579	2543	9.82
2	A'	849	837	1.28
3	A'	457	450	0.18
4	A'	330	325	13.96
5	A'	197	194	0.03
6	A"	2580	2544	1.12
7	A"	834	823	6.90
8	A"	419	413	41.85
9	A"	319	315	5.60

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.834	0.000
S2	-0.054	-0.385	1.691
S3	-0.054	-0.385	-1.691
H4	1.288	-0.510	1.837
H5	1.288	-0.510	-1.837

	S1	S2	S3	H4	H5
S1		2.0846	2.0846	2.6419	2.6419
S2	2.0846		3.3824	1.3549	3.7766
S3	2.0846	3.3824		3.7766	1.3549
H4	2.6419	1.3549	3.7766		3.6739
H5	2.6419	3.7766	1.3549	3.6739

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.178		S1	S3	H5	98.178
S2	S1	S3	108.522

Number	Element	Mulliken
1	S	-0.042
2	S	-0.075
3	S	-0.075
4	H	0.096
5	H	0.096

	x	y	z	Total
	0.000	0.000	-0.548	0.548
CHELPG
AIM
ESP

	x	y	z
x	6.605	-0.711	0.000
y	-0.711	12.886	0.000
z	0.000	0.000	7.147