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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	-1195.712595
Energy at 298.15K	-1195.715014
HF Energy	-1195.712595
Nuclear repulsion energy	194.621663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2748	2618	0.72
2	A	908	865	0.60
3	A	502	478	0.64
4	A	320	305	32.04
5	A	211	201	0.00
6	B	2748	2617	8.98
7	B	897	854	15.12
8	B	500	476	26.41
9	B	349	333	23.98

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.832
S2	0.000	1.676	-0.385
S3	0.000	-1.676	-0.385
H4	-1.333	1.847	-0.496
H5	1.333	-1.847	-0.496

	S1	S2	S3	H4	H5
S1		2.0711	2.0711	2.6364	2.6364
S2	2.0711		3.3515	1.3484	3.7679
S3	2.0711	3.3515		3.7679	1.3484
H4	2.6364	1.3484	3.7679		4.5551
H5	2.6364	3.7679	1.3484	4.5551

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: wB97X-D/cc-pVDZ

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	-1195.712126
Energy at 298.15K	-1195.714531
HF Energy	-1195.712126
Nuclear repulsion energy	194.646396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2731	2601	14.15
2	A'	909	866	8.33
3	A'	502	478	0.54
4	A'	338	322	25.65
5	A'	213	203	0.16
6	A"	2733	2603	0.82
7	A"	900	857	8.61
8	A"	501	477	29.37
9	A"	316	301	13.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.052	0.823	0.000
S2	-0.052	-0.392	1.676
S3	-0.052	-0.392	-1.676
H4	1.258	-0.307	1.983
H5	1.258	-0.307	-1.983

	S1	S2	S3	H4	H5
S1		2.0706	2.0706	2.6323	2.6323
S2	2.0706		3.3526	1.3486	3.8882
S3	2.0706	3.3526		3.8882	1.3486
H4	2.6323	1.3486	3.8882		3.9669
H5	2.6323	3.8882	1.3486	3.9669

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.681		S1	S3	H5	98.681
S2	S1	S3	108.023

Number	Element	Mulliken
1	S	-0.028
2	S	-0.079
3	S	-0.079
4	H	0.093
5	H	0.093

	x	y	z	Total
	0.000	0.000	-0.687	0.687
CHELPG
AIM
ESP

	x	y	z
x	6.243	-0.675	0.000
y	-0.675	11.732	0.000
z	0.000	0.000	7.047