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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	-1194.383175
Energy at 298.15K	-1194.385565
HF Energy	-1193.812294
Nuclear repulsion energy	195.499603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2709	2529	0.26
2	A	900	841	0.02
3	A	506	472	0.34
4	A	305	284	19.80
5	A	210	196	0.01
6	B	2708	2528	1.12
7	B	890	831	7.98
8	B	512	478	15.90
9	B	328	307	14.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.850
S2	0.000	1.659	-0.390
S3	0.000	-1.659	-0.390
H4	-1.326	1.749	-0.570
H5	1.326	-1.749	-0.570

	S1	S2	S3	H4	H5
S1		2.0711	2.0711	2.6146	2.6146
S2	2.0711		3.3176	1.3415	3.6615
S3	2.0711	3.3176		3.6615	1.3415
H4	2.6146	1.3415	3.6615		4.3904
H5	2.6146	3.6615	1.3415	4.3904

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCD/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	-1194.382991
Energy at 298.15K	-1194.385393
HF Energy	-1193.812023
Nuclear repulsion energy	195.537495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2703	2524	2.92
2	A'	903	843	3.80
3	A'	506	472	0.34
4	A'	329	308	15.27
5	A'	211	197	0.05
6	A"	2705	2526	0.22
7	A"	892	833	5.16
8	A"	513	479	17.10
9	A"	312	291	9.09

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.849	0.000
S2	-0.053	-0.392	1.658
S3	-0.053	-0.392	-1.658
H4	1.277	-0.515	1.789
H5	1.277	-0.515	-1.789

	S1	S2	S3	H4	H5
S1		2.0707	2.0707	2.6130	2.6130
S2	2.0707		3.3152	1.3418	3.6961
S3	2.0707	3.3152		3.6961	1.3418
H4	2.6130	1.3418	3.6961		3.5776
H5	2.6130	3.6961	1.3418	3.5776

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.728		S1	S3	H5	97.728
S2	S1	S3	106.441

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.650		S1	S3	H5	97.650
S2	S1	S3	106.357