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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	-1193.738457
Energy at 298.15K	-1193.740397
HF Energy	-1193.566682
Nuclear repulsion energy	179.147104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2500	2392	0.36
2	A	800	766	0.00
3	A	395	378	1.40
4	A	261	249	42.60
5	A	161	154	0.02
6	B	2501	2393	56.35
7	B	795	760	5.46
8	B	403	386	13.38
9	B	281	269	27.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.947
S2	0.000	1.810	-0.433
S3	0.000	-1.810	-0.433
H4	-1.363	1.866	-0.649
H5	1.363	-1.866	-0.649

	S1	S2	S3	H4	H5
S1		2.2766	2.2766	2.8086	2.8086
S2	2.2766		3.6204	1.3810	3.9270
S3	2.2766	3.6204		3.9270	1.3810
H4	2.8086	1.3810	3.9270		4.6221
H5	2.8086	3.9270	1.3810	4.6221

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/6-31G

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	-1193.737405
Energy at 298.15K	-1193.739331
HF Energy	-1193.565448
Nuclear repulsion energy	178.999085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2490	2382	72.60
2	A'	799	765	6.48
3	A'	394	377	1.11
4	A'	282	270	32.62
5	A'	163	156	0.25
6	A"	2490	2382	0.11
7	A"	800	766	1.38
8	A"	404	387	15.89
9	A"	246	235	14.34

Atom	x (Å)	y (Å)	z (Å)
S1	-0.055	0.940	0.000
S2	-0.055	-0.436	1.814
S3	-0.055	-0.436	-1.814
H4	1.316	-0.550	1.950
H5	1.316	-0.550	-1.950

	S1	S2	S3	H4	H5
S1		2.2764	2.2764	2.8111	2.8111
S2	2.2764		3.6277	1.3824	4.0073
S3	2.2764	3.6277		4.0073	1.3824
H4	2.8111	1.3824	4.0073		3.8999
H5	2.8111	4.0073	1.3824	3.8999

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.295		S1	S3	H5	97.295
S2	S1	S3	105.338

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.390		S1	S3	H5	97.390
S2	S1	S3	105.653