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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	-1187.989419
Energy at 298.15K	-1187.991326
HF Energy	-1187.809302
Nuclear repulsion energy	177.691844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2454	2342	0.12
2	A	798	761	0.15
3	A	393	375	1.48
4	A	253	242	40.50
5	A	150	143	0.24
6	B	2455	2343	30.84
7	B	796	760	3.75
8	B	404	386	9.36
9	B	272	260	29.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.986
S2	0.000	1.806	-0.452
S3	0.000	-1.806	-0.452
H4	-1.360	1.820	-0.656
H5	1.360	-1.820	-0.656

	S1	S2	S3	H4	H5
S1		2.3088	2.3088	2.8033	2.8033
S2	2.3088		3.6124	1.3750	3.8782
S3	2.3088	3.6124		3.8782	1.3750
H4	2.8033	1.3750	3.8782		4.5437
H5	2.8033	3.8782	1.3750	4.5437

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/3-21G

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	-1187.988295
Energy at 298.15K	-1187.990176
HF Energy	-1187.807978
Nuclear repulsion energy	177.478142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2443	2332	42.99
2	A'	799	763	5.47
3	A'	392	374	1.05
4	A'	271	258	30.99
5	A'	153	146	0.11
6	A"	2444	2332	0.05
7	A"	798	762	0.47
8	A"	405	386	11.78
9	A"	232	221	15.20

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.977	0.000
S2	-0.055	-0.454	1.812
S3	-0.055	-0.454	-1.812
H4	1.314	-0.555	1.910
H5	1.314	-0.555	-1.910

	S1	S2	S3	H4	H5
S1		2.3088	2.3088	2.8055	2.8055
S2	2.3088		3.6239	1.3763	3.9672
S3	2.3088	3.6239		3.9672	1.3763
H4	2.8055	1.3763	3.9672		3.8204
H5	2.8055	3.9672	1.3763	3.8204

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	95.761		S1	S3	H5	95.761
S2	S1	S3	102.944

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	95.836		S1	S3	H5	95.836
S2	S1	S3	103.403