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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	-1194.387584
Energy at 298.15K	-1194.389966
HF Energy	-1193.812232
Nuclear repulsion energy	195.242987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2695	2575	0.35
2	A	894	854	0.04
3	A	502	480	0.28
4	A	307	294	19.53
5	A	208	199	0.00
6	B	2694	2574	1.80
7	B	883	844	8.34
8	B	507	485	17.40
9	B	330	315	14.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.850
S2	0.000	1.662	-0.389
S3	0.000	-1.662	-0.389
H4	-1.327	1.753	-0.570
H5	1.327	-1.753	-0.570

	S1	S2	S3	H4	H5
S1		2.0733	2.0733	2.6176	2.6176
S2	2.0733		3.3246	1.3426	3.6688
S3	2.0733	3.3246		3.6688	1.3426
H4	2.6176	1.3426	3.6688		4.3979
H5	2.6176	3.6688	1.3426	4.3979

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: QCISD/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	-1194.387402
Energy at 298.15K	-1194.389796
HF Energy	-1193.811960
Nuclear repulsion energy	195.277357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2689	2570	3.97
2	A'	897	857	3.63
3	A'	502	480	0.30
4	A'	331	316	15.05
5	A'	209	199	0.05
6	A"	2692	2572	0.29
7	A"	885	846	5.60
8	A"	508	485	18.74
9	A"	314	300	8.82

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.848	0.000
S2	-0.053	-0.392	1.661
S3	-0.053	-0.392	-1.661
H4	1.278	-0.515	1.793
H5	1.278	-0.515	-1.793

	S1	S2	S3	H4	H5
S1		2.0730	2.0730	2.6160	2.6160
S2	2.0730		3.3223	1.3430	3.7037
S3	2.0730	3.3223		3.7037	1.3430
H4	2.6160	1.3430	3.7037		3.5861
H5	2.6160	3.7037	1.3430	3.5861

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.747		S1	S3	H5	97.747
S2	S1	S3	106.598

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.666		S1	S3	H5	97.666
S2	S1	S3	106.514