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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	-1194.169777
Energy at 298.15K	-1194.172122
HF Energy	-1193.751263
Nuclear repulsion energy	193.521704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2588	2477	0.76
2	A	912	873	0.54
3	A	476	456	0.77
4	A	307	294	31.83
5	A	206	197	0.01
6	B	2587	2476	20.70
7	B	900	862	11.39
8	B	482	461	19.73
9	B	341	327	22.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.852
S2	0.000	1.681	-0.389
S3	0.000	-1.681	-0.389
H4	-1.334	1.781	-0.593
H5	1.334	-1.781	-0.593

	S1	S2	S3	H4	H5
S1		2.0897	2.0897	2.6528	2.6528
S2	2.0897		3.3622	1.3528	3.7153
S3	2.0897	3.3622		3.7153	1.3528
H4	2.6528	1.3528	3.7153		4.4494
H5	2.6528	3.7153	1.3528	4.4494

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	-1194.169231
Energy at 298.15K	-1194.171583
HF Energy	-1193.750634
Nuclear repulsion energy	193.500611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2579	2470	26.65
2	A'	915	876	6.01
3	A'	476	456	0.66
4	A'	343	329	24.66
5	A'	207	198	0.23
6	A"	2581	2471	1.84
7	A"	906	867	7.07
8	A"	482	461	21.94
9	A"	307	294	12.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.850	0.000
S2	-0.054	-0.392	1.681
S3	-0.054	-0.392	-1.681
H4	1.285	-0.526	1.831
H5	1.285	-0.526	-1.831

	S1	S2	S3	H4	H5
S1		2.0896	2.0896	2.6531	2.6531
S2	2.0896		3.3614	1.3534	3.7608
S3	2.0896	3.3614		3.7608	1.3534
H4	2.6531	1.3534	3.7608		3.6628
H5	2.6531	3.7608	1.3534	3.6628

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.549		S1	S3	H5	98.549
S2	S1	S3	107.117

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.544		S1	S3	H5	98.544
S2	S1	S3	107.085