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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	-1194.082036
Energy at 298.15K	-1194.084433
HF Energy	-1193.684032
Nuclear repulsion energy	194.710393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2728	2560	1.00
2	A	933	875	0.73
3	A	502	471	1.06
4	A	310	291	30.73
5	A	213	200	0.01
6	B	2727	2560	22.57
7	B	919	863	13.90
8	B	509	478	17.52
9	B	343	322	22.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.847
S2	0.000	1.670	-0.387
S3	0.000	-1.670	-0.387
H4	-1.328	1.773	-0.590
H5	1.328	-1.773	-0.590

	S1	S2	S3	H4	H5
S1		2.0766	2.0766	2.6405	2.6405
S2	2.0766		3.3405	1.3471	3.6963
S3	2.0766	3.3405		3.6963	1.3471
H4	2.6405	1.3471	3.6963		4.4306
H5	2.6405	3.6963	1.3471	4.4306

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP3/6-31G*

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	-1194.081584
Energy at 298.15K	-1194.083990
HF Energy	-1193.683520
Nuclear repulsion energy	194.715089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2719	2552	29.81
2	A'	934	877	8.63
3	A'	502	471	0.93
4	A'	342	321	23.32
5	A'	214	201	0.22
6	A"	2721	2554	1.75
7	A"	926	869	8.72
8	A"	510	478	19.28
9	A"	315	295	13.08

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.844	0.000
S2	-0.053	-0.389	1.670
S3	-0.053	-0.389	-1.670
H4	1.279	-0.527	1.823
H5	1.279	-0.527	-1.823

	S1	S2	S3	H4	H5
S1		2.0760	2.0760	2.6411	2.6411
S2	2.0760		3.3402	1.3478	3.7405
S3	2.0760	3.3402		3.7405	1.3478
H4	2.6411	1.3478	3.7405		3.6450
H5	2.6411	3.7405	1.3478	3.6450

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.693		S1	S3	H5	98.693
S2	S1	S3	107.092

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.726		S1	S3	H5	98.726
S2	S1	S3	107.118