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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	-1194.230346
Energy at 298.15K	-1194.232641
HF Energy	-1193.755692
Nuclear repulsion energy	192.386058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	2688	2589
2	A	874	842
3	A	476	458
4	A	302	291
5	A	200	193
6	B	2687	2588
7	B	865	833
8	B	469	452
9	B	329	317

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.869
S2	0.000	1.684	-0.398
S3	0.000	-1.684	-0.398
H4	-1.341	1.758	-0.587
H5	1.341	-1.758	-0.587

	S1	S2	S3	H4	H5
S1		2.1071	2.1071	2.6473	2.6473
S2	2.1071		3.3679	1.3562	3.6986
S3	2.1071	3.3679		3.6986	1.3562
H4	2.6473	1.3562	3.6986		4.4217
H5	2.6473	3.6986	1.3562	4.4217

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD(T)=FULL/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	-1194.230023
Energy at 298.15K	-1194.232325
HF Energy	-1193.755219
Nuclear repulsion energy	192.399758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2680	2582
2	A'	879	847
3	A'	476	458
4	A'	328	316
5	A'	201	193
6	A"	2682	2584
7	A"	867	835
8	A"	470	452
9	A"	304	293

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.866	0.000
S2	-0.054	-0.400	1.683
S3	-0.054	-0.400	-1.683
H4	1.292	-0.524	1.804
H5	1.292	-0.524	-1.804

	S1	S2	S3	H4	H5
S1		2.1067	2.1067	2.6457	2.6457
S2	2.1067		3.3668	1.3568	3.7404
S3	2.1067	3.3668		3.7404	1.3568
H4	2.6457	1.3568	3.7404		3.6087
H5	2.6457	3.7404	1.3568	3.6087

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.329		S1	S3	H5	97.329
S2	S1	S3	106.104

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.242		S1	S3	H5	97.242
S2	S1	S3	106.080