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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	-1194.395372
Energy at 298.15K	-1194.397779
HF Energy	-1193.819027
Nuclear repulsion energy	196.144775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2701	2701	0.33
2	A	902	902	0.08
3	A	505	505	0.31
4	A	312	312	19.24
5	A	211	211	0.00
6	B	2700	2700	1.43
7	B	890	890	9.44
8	B	511	511	16.67
9	B	334	334	13.97

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.844
S2	0.000	1.656	-0.386
S3	0.000	-1.656	-0.386
H4	-1.324	1.752	-0.568
H5	1.324	-1.752	-0.568

	S1	S2	S3	H4	H5
S1		2.0626	2.0626	2.6103	2.6103
S2	2.0626		3.3115	1.3395	3.6600
S3	2.0626	3.3115		3.6600	1.3395
H4	2.6103	1.3395	3.6600		4.3911
H5	2.6103	3.6600	1.3395	4.3911

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD/cc-pV(T+d)Z

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	-1194.395213
Energy at 298.15K	-1194.397630
HF Energy	-1193.818784
Nuclear repulsion energy	196.181581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2696	2696	3.29
2	A'	905	905	3.86
3	A'	505	505	0.33
4	A'	335	335	14.82
5	A'	212	212	0.06
6	A"	2698	2698	0.34
7	A"	893	893	6.54
8	A"	512	512	17.99
9	A"	319	319	8.66

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.842	0.000
S2	-0.053	-0.389	1.655
S3	-0.053	-0.389	-1.655
H4	1.274	-0.513	1.791
H5	1.274	-0.513	-1.791

	S1	S2	S3	H4	H5
S1		2.0622	2.0622	2.6088	2.6088
S2	2.0622		3.3091	1.3398	3.6944
S3	2.0622	3.3091		3.6944	1.3398
H4	2.6088	1.3398	3.6944		3.5821
H5	2.6088	3.6944	1.3398	3.5821

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.962		S1	S3	H5	97.962
S2	S1	S3	106.789

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.887		S1	S3	H5	97.887
S2	S1	S3	106.705