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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	-1194.153159
Energy at 298.15K	-1194.155525
HF Energy	-1193.756234
Nuclear repulsion energy	193.878034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2741	2611	0.42
2	A	887	845	0.01
3	A	499	476	0.56
4	A	307	292	26.23
5	A	207	197	0.03
6	B	2740	2610	3.47
7	B	877	835	5.36
8	B	495	472	22.02
9	B	336	320	20.47

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
S2	0.000	1.672	-0.393
S3	0.000	-1.672	-0.393
H4	-1.336	1.743	-0.591
H5	1.336	-1.743	-0.591

	S1	S2	S3	H4	H5
S1		2.0893	2.0893	2.6318	2.6318
S2	2.0893		3.3441	1.3522	3.6720
S3	2.0893	3.3441		3.6720	1.3522
H4	2.6318	1.3522	3.6720		4.3913
H5	2.6318	3.6720	1.3522	4.3913

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/cc-pVDZ

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	-1194.152773
Energy at 298.15K	-1194.155150
HF Energy	-1193.755764
Nuclear repulsion energy	193.908551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2733	2603	7.66
2	A'	892	850	2.98
3	A'	500	476	0.55
4	A'	336	320	19.74
5	A'	208	198	0.07
6	A"	2735	2605	0.39
7	A"	880	838	3.78
8	A"	496	472	24.99
9	A"	312	297	11.31

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.857	0.000
S2	-0.054	-0.396	1.671
S3	-0.054	-0.396	-1.671
H4	1.288	-0.524	1.793
H5	1.288	-0.524	-1.793

	S1	S2	S3	H4	H5
S1		2.0887	2.0887	2.6307	2.6307
S2	2.0887		3.3423	1.3528	3.7171
S3	2.0887	3.3423		3.7171	1.3528
H4	2.6307	1.3528	3.7171		3.5863
H5	2.6307	3.7171	1.3528	3.5863

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.453		S1	S3	H5	97.453
S2	S1	S3	106.313

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.400		S1	S3	H5	97.400
S2	S1	S3	106.280