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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	-1195.893118
Energy at 298.15K	-1195.895424
HF Energy	-1195.893118
Nuclear repulsion energy	193.622489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2629	2544	0.49
2	A	870	842	0.05
3	A	474	459	0.10
4	A	314	304	17.25
5	A	200	193	0.00
6	B	2628	2542	0.92
7	B	857	829	8.56
8	B	453	439	29.86
9	B	334	323	11.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.837
S2	0.000	1.690	-0.384
S3	0.000	-1.690	-0.384
H4	-1.334	1.806	-0.557
H5	1.334	-1.806	-0.557

	S1	S2	S3	H4	H5
S1		2.0850	2.0850	2.6426	2.6426
S2	2.0850		3.3795	1.3501	3.7453
S3	2.0850	3.3795		3.7453	1.3501
H4	2.6426	1.3501	3.7453		4.4899
H5	2.6426	3.7453	1.3501	4.4899

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/aug-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	-1195.893025
Energy at 298.15K	-1195.895341
HF Energy	-1195.893025
Nuclear repulsion energy	193.675123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2624	2538	2.56
2	A'	870	842	2.28
3	A'	474	459	0.17
4	A'	333	322	13.04
5	A'	200	194	0.03
6	A"	2626	2540	0.24
7	A"	859	831	6.57
8	A"	455	440	32.28
9	A"	322	312	5.97

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.836	0.000
S2	-0.053	-0.387	1.688
S3	-0.053	-0.387	-1.688
H4	1.283	-0.501	1.846
H5	1.283	-0.501	-1.846

	S1	S2	S3	H4	H5
S1		2.0844	2.0844	2.6419	2.6419
S2	2.0844		3.3765	1.3504	3.7799
S3	2.0844	3.3765		3.7799	1.3504
H4	2.6419	1.3504	3.7799		3.6915
H5	2.6419	3.7799	1.3504	3.6915

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.308		S1	S3	H5	98.308
S2	S1	S3	108.280

Number	Element	Mulliken
1	S	-0.019
2	S	-0.114
3	S	-0.114
4	H	0.124
5	H	0.124

	x	y	z	Total
	0.000	0.000	-0.506	0.506
CHELPG
AIM
ESP

	x	y	z
x	7.904	-0.682	0.000
y	-0.682	14.214	0.000
z	0.000	0.000	8.910