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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	-1194.448339
Energy at 298.15K	-1194.450765
HF Energy	-1193.812413
Nuclear repulsion energy	196.830402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2730	2592	0.12
2	A	894	849	0.04
3	A	517	491	0.36
4	A	317	301	20.30
5	A	211	200	0.00
6	B	2729	2591	0.06
7	B	882	837	8.89
8	B	516	490	21.49
9	B	341	324	15.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.843
S2	0.000	1.649	-0.386
S3	0.000	-1.649	-0.386
H4	-1.322	1.736	-0.566
H5	1.322	-1.736	-0.566

	S1	S2	S3	H4	H5
S1		2.0559	2.0559	2.5971	2.5971
S2	2.0559		3.2971	1.3375	3.6378
S3	2.0559	3.2971		3.6378	1.3375
H4	2.5971	1.3375	3.6378		4.3640
H5	2.5971	3.6378	1.3375	4.3640

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/cc-pVTZ

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	-1194.448166
Energy at 298.15K	-1194.450608
HF Energy	-1193.812136
Nuclear repulsion energy	196.898089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2724	2586	0.90
2	A'	897	852	3.53
3	A'	518	491	0.40
4	A'	342	324	15.52
5	A'	211	201	0.05
6	A"	2727	2589	0.07
7	A"	884	840	6.31
8	A"	517	491	23.28
9	A"	327	310	9.38

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.841	0.000
S2	-0.053	-0.389	1.647
S3	-0.053	-0.389	-1.647
H4	1.273	-0.513	1.772
H5	1.273	-0.513	-1.772

	S1	S2	S3	H4	H5
S1		2.0553	2.0553	2.5948	2.5948
S2	2.0553		3.2938	1.3378	3.6696
S3	2.0553	3.2938		3.6696	1.3378
H4	2.5948	1.3378	3.6696		3.5448
H5	2.5948	3.6696	1.3378	3.5448

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.622		S1	S3	H5	97.622
S2	S1	S3	106.615

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.509		S1	S3	H5	97.509
S2	S1	S3	106.506