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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	-1194.256795
Energy at 298.15K	-1194.259202
HF Energy	-1193.766551
Nuclear repulsion energy	194.580851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2749	2619	0.22
2	A	901	859	0.27
3	A	504	480	0.71
4	A	315	300	27.34
5	A	209	199	0.00
6	B	2748	2618	5.10
7	B	888	846	9.46
8	B	505	481	23.57
9	B	344	328	21.24

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.851
S2	0.000	1.671	-0.389
S3	0.000	-1.671	-0.389
H4	-1.324	1.752	-0.588
H5	1.324	-1.752	-0.588

	S1	S2	S3	H4	H5
S1		2.0804	2.0804	2.6252	2.6252
S2	2.0804		3.3413	1.3416	3.6750
S3	2.0804	3.3413		3.6750	1.3416
H4	2.6252	1.3416	3.6750		4.3919
H5	2.6252	3.6750	1.3416	4.3919

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/TZVP

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	-1194.256366
Energy at 298.15K	-1194.258781
HF Energy	-1193.766028
Nuclear repulsion energy	194.584587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2742	2613	9.34
2	A'	904	861	5.36
3	A'	504	480	0.66
4	A'	344	328	21.05
5	A'	210	200	0.12
6	A"	2745	2615	0.13
7	A"	894	852	5.84
8	A"	505	481	26.15
9	A"	318	303	12.04

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.849	0.000
S2	-0.053	-0.392	1.670
S3	-0.053	-0.392	-1.670
H4	1.276	-0.523	1.799
H5	1.276	-0.523	-1.799

	S1	S2	S3	H4	H5
S1		2.0802	2.0802	2.6242	2.6242
S2	2.0802		3.3398	1.3420	3.7173
S3	2.0802	3.3398		3.7173	1.3420
H4	2.6242	1.3420	3.7173		3.5981
H5	2.6242	3.7173	1.3420	3.5981

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.864		S1	S3	H5	97.864
S2	S1	S3	106.848

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.805		S1	S3	H5	97.805
S2	S1	S3	106.794