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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	-1194.199086
Energy at 298.15K	-1194.201437
HF Energy	-1193.762352
Nuclear repulsion energy	193.679784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2735	2609	0.37
2	A	901	860	0.90
3	A	477	455	0.70
4	A	307	293	25.66
5	A	206	197	0.02
6	B	2733	2608	10.50
7	B	888	847	15.83
8	B	482	460	18.82
9	B	341	325	18.47

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.853
S2	0.000	1.680	-0.391
S3	0.000	-1.680	-0.391
H4	-1.324	1.771	-0.577
H5	1.324	-1.771	-0.577

	S1	S2	S3	H4	H5
S1		2.0904	2.0904	2.6340	2.6340
S2	2.0904		3.3601	1.3405	3.7015
S3	2.0904	3.3601		3.7015	1.3405
H4	2.6340	1.3405	3.7015		4.4234
H5	2.6340	3.7015	1.3405	4.4234

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: QCISD/6-311G**

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	-1194.198746
Energy at 298.15K	-1194.201104
HF Energy	-1193.761832
Nuclear repulsion energy	193.692995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2729	2604	15.15
2	A'	903	862	8.34
3	A'	477	455	0.64
4	A'	341	325	19.76
5	A'	207	197	0.21
6	A"	2730	2605	0.56
7	A"	894	853	9.79
8	A"	483	460	20.40
9	A"	311	296	10.51

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.852	0.000
S2	-0.053	-0.393	1.679
S3	-0.053	-0.393	-1.679
H4	1.275	-0.525	1.810
H5	1.275	-0.525	-1.810

	S1	S2	S3	H4	H5
S1		2.0903	2.0903	2.6332	2.6332
S2	2.0903		3.3585	1.3409	3.7356
S3	2.0903	3.3585		3.7356	1.3409
H4	2.6332	1.3409	3.7356		3.6198
H5	2.6332	3.7356	1.3409	3.6198

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.908		S1	S3	H5	97.908
S2	S1	S3	106.967

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.855		S1	S3	H5	97.855
S2	S1	S3	106.903