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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	-1189.445601
Energy at 298.15K	-1189.447672
HF Energy	-1189.445601
Nuclear repulsion energy	180.899331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2488	2396	0.02
2	A	814	785	0.11
3	A	424	408	1.28
4	A	296	285	46.62
5	A	157	151	0.01
6	B	2488	2397	27.88
7	B	812	782	3.44
8	B	411	396	22.96
9	B	315	304	31.75

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.950
S2	0.000	1.783	-0.436
S3	0.000	-1.783	-0.436
H4	-1.362	1.826	-0.623
H5	1.362	-1.826	-0.623

	S1	S2	S3	H4	H5
S1		2.2583	2.2583	2.7683	2.7683
S2	2.2583		3.5652	1.3756	3.8614
S3	2.2583	3.5652		3.8614	1.3756
H4	2.7683	1.3756	3.8614		4.5557
H5	2.7683	3.8614	1.3756	4.5557

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: HSEh1PBE/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	-1189.444358
Energy at 298.15K	-1189.446321
HF Energy	-1189.444358
Nuclear repulsion energy	180.708418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2466	2375	39.13
2	A'	810	780	5.05
3	A'	423	407	0.91
4	A'	281	271	34.89
5	A'	158	152	0.20
6	A"	2465	2374	0.13
7	A"	807	777	0.52
8	A"	412	397	27.56
9	A"	244	235	14.58

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.943	0.000
S2	-0.055	-0.438	1.787
S3	-0.055	-0.438	-1.787
H4	1.314	-0.527	1.909
H5	1.314	-0.527	-1.909

	S1	S2	S3	H4	H5
S1		2.2585	2.2585	2.7709	2.7709
S2	2.2585		3.5744	1.3769	3.9426
S3	2.2585	3.5744		3.9426	1.3769
H4	2.7709	1.3769	3.9426		3.8183
H5	2.7709	3.9426	1.3769	3.8183

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.204		S1	S3	H5	96.204
S2	S1	S3	104.250

Number	Element	Mulliken
1	S	-0.048
2	S	-0.105
3	S	-0.105
4	H	0.129
5	H	0.129

	x	y	z	Total
	0.000	0.000	-0.691	0.691
CHELPG
AIM
ESP

	x	y	z
x	5.139	-0.782	0.000
y	-0.782	12.461	0.000
z	0.000	0.000	5.931