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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	-1182.523134
Energy at 298.15K	-1182.525342
HF Energy	-1182.523134
Nuclear repulsion energy	192.160444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2900	2588	0.05
2	A	983	877	0.64
3	A	577	514	1.00
4	A	278	248	14.58
5	A	212	190	0.26
6	B	2901	2589	74.81
7	B	980	875	17.59
8	B	568	507	13.87
9	B	292	261	7.68

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.887
S2	0.000	1.671	-0.410
S3	0.000	-1.671	-0.410
H4	-1.359	1.761	-0.540
H5	1.359	-1.761	-0.540

	S1	S2	S3	H4	H5
S1		2.1146	2.1146	2.6423	2.6423
S2	2.1146		3.3415	1.3683	3.6929
S3	2.1146	3.3415		3.6929	1.3683
H4	2.6423	1.3683	3.6929		4.4481
H5	2.6423	3.6929	1.3683	4.4481

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/STO-3G

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	-1182.522752
Energy at 298.15K	-1182.524953
HF Energy	-1182.522752
Nuclear repulsion energy	192.168664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2895	2583	83.40
2	A'	990	883	17.26
3	A'	576	514	0.98
4	A'	288	257	11.09
5	A'	214	191	0.69
6	A"	2892	2581	0.83
7	A"	980	874	5.28
8	A"	568	507	13.64
9	A"	273	244	4.65

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.885	0.000
S2	-0.054	-0.410	1.671
S3	-0.054	-0.410	-1.671
H4	1.306	-0.519	1.773
H5	1.306	-0.519	-1.773

	S1	S2	S3	H4	H5
S1		2.1145	2.1145	2.6397	2.6397
S2	2.1145		3.3425	1.3691	3.7049
S3	2.1145	3.3425		3.7049	1.3691
H4	2.6397	1.3691	3.7049		3.5458
H5	2.6397	3.7049	1.3691	3.5458

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.329		S1	S3	H5	96.329
S2	S1	S3	104.390

Number	Element	Mulliken
1	S	0.001
2	S	0.021
3	S	0.021
4	H	-0.021
5	H	-0.021

	x	y	z	Total
	0.000	0.000	-0.241	0.241
CHELPG
AIM
ESP

	x	y	z
x	2.637	-0.927	0.000
y	-0.927	6.100	0.000
z	0.000	0.000	2.293