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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	-1188.022679
Energy at 298.15K	-1188.024512
HF Energy	-1187.807887
Nuclear repulsion energy	176.247861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	2375	2304
2	A	776	753
3	A	378	367
4	A	249	242
5	A	143	139
6	B	2377	2305
7	B	775	752
8	B	384	372
9	B	267	259

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.992
S2	0.000	1.823	-0.455
S3	0.000	-1.823	-0.455
H4	-1.369	1.843	-0.651
H5	1.369	-1.843	-0.651

	S1	S2	S3	H4	H5
S1		2.3275	2.3275	2.8229	2.8229
S2	2.3275		3.6459	1.3827	3.9179
S3	2.3275	3.6459		3.9179	1.3827
H4	2.8229	1.3827	3.9179		4.5910
H5	2.8229	3.9179	1.3827	4.5910

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP4/3-21G

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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	hartrees
Energy at 0K	-1188.021666
Energy at 298.15K	-1188.023474
HF Energy	-1187.806560
Nuclear repulsion energy	176.046594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2364	2293
2	A'	778	755
3	A'	377	366
4	A'	265	257
5	A'	146	142
6	A"	2364	2293
7	A"	776	753
8	A"	384	373
9	A"	229	222

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.983	0.000
S2	-0.055	-0.457	1.828
S3	-0.055	-0.457	-1.828
H4	1.322	-0.558	1.926
H5	1.322	-0.558	-1.926

	S1	S2	S3	H4	H5
S1		2.3276	2.3276	2.8252	2.8252
S2	2.3276		3.6568	1.3842	4.0004
S3	2.3276	3.6568		4.0004	1.3842
H4	2.8252	1.3842	4.0004		3.8524
H5	2.8252	4.0004	1.3842	3.8524

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	95.705		S1	S3	H5	95.705
S2	S1	S3	103.115

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	95.775		S1	S3	H5	95.775
S2	S1	S3	103.540