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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	-1194.112062
Energy at 298.15K	-1194.114429
HF Energy	-1193.694157
Nuclear repulsion energy	194.748620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2758	2599	0.61
2	A	929	875	0.94
3	A	498	469	0.64
4	A	294	277	26.24
5	A	211	199	0.00
6	B	2758	2598	13.12
7	B	917	864	17.78
8	B	508	479	16.31
9	B	328	309	20.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.850
S2	0.000	1.669	-0.389
S3	0.000	-1.669	-0.389
H4	-1.320	1.765	-0.581
H5	1.320	-1.765	-0.581

	S1	S2	S3	H4	H5
S1		2.0786	2.0786	2.6276	2.6276
S2	2.0786		3.3386	1.3372	3.6840
S3	2.0786	3.3386		3.6840	1.3372
H4	2.6276	1.3372	3.6840		4.4074
H5	2.6276	3.6840	1.3372	4.4074

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCD/6-31+G**

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	-1194.111720
Energy at 298.15K	-1194.114103
HF Energy	-1193.693653
Nuclear repulsion energy	194.805031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2750	2591	18.82
2	A'	931	878	9.99
3	A'	498	469	0.57
4	A'	329	310	21.32
5	A'	212	200	0.16
6	A"	2752	2593	0.58
7	A"	924	870	10.54
8	A"	510	480	17.73
9	A"	301	284	12.50

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.847	0.000
S2	-0.053	-0.391	1.669
S3	-0.053	-0.391	-1.669
H4	1.271	-0.524	1.809
H5	1.271	-0.524	-1.809

	S1	S2	S3	H4	H5
S1		2.0775	2.0775	2.6274	2.6274
S2	2.0775		3.3374	1.3379	3.7231
S3	2.0775	3.3374		3.7231	1.3379
H4	2.6274	1.3379	3.7231		3.6170
H5	2.6274	3.7231	1.3379	3.6170

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.231		S1	S3	H5	98.231
S2	S1	S3	106.855

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.246		S1	S3	H5	98.246
S2	S1	S3	106.877