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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	-1195.735506
Energy at 298.15K	-1195.737708
HF Energy	-1195.735506
Nuclear repulsion energy	191.166516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2538	2524	0.75
2	A	828	823	0.41
3	A	450	447	0.12
4	A	318	316	20.09
5	A	190	188	0.00
6	B	2536	2522	6.83
7	B	814	809	10.49
8	B	416	414	37.14
9	B	335	333	14.77

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.836
S2	0.000	1.721	-0.383
S3	0.000	-1.721	-0.383
H4	-1.346	1.839	-0.565
H5	1.346	-1.839	-0.565

	S1	S2	S3	H4	H5
S1		2.1085	2.1085	2.6750	2.6750
S2	2.1085		3.4420	1.3635	3.8102
S3	2.1085	3.4420		3.8102	1.3635
H4	2.6750	1.3635	3.8102		4.5578
H5	2.6750	3.8102	1.3635	4.5578

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: BLYP/6-31G(2df,p)

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	-1195.735349
Energy at 298.15K	-1195.737555
HF Energy	-1195.735349
Nuclear repulsion energy	191.224167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2531	2517	10.10
2	A'	829	824	1.63
3	A'	450	448	0.20
4	A'	330	329	15.09
5	A'	190	189	0.03
6	A"	2532	2518	0.51
7	A"	815	811	8.93
8	A"	417	415	43.04
9	A"	322	321	5.14

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.834	0.000
S2	-0.054	-0.385	1.720
S3	-0.054	-0.385	-1.720
H4	1.295	-0.504	1.882
H5	1.295	-0.504	-1.882

	S1	S2	S3	H4	H5
S1		2.1077	2.1077	2.6744	2.6744
S2	2.1077		3.4391	1.3639	3.8479
S3	2.1077	3.4391		3.8479	1.3639
H4	2.6744	1.3639	3.8479		3.7645
H5	2.6744	3.8479	1.3639	3.7645

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.507		S1	S3	H5	98.507
S2	S1	S3	109.415

Number	Element	Mulliken
1	S	-0.021
2	S	-0.158
3	S	-0.158
4	H	0.169
5	H	0.169

	x	y	z	Total
	0.000	0.000	-0.531	0.531
CHELPG
AIM
ESP

	x	y	z
x	6.294	-0.692	0.000
y	-0.692	12.935	0.000
z	0.000	0.000	6.937