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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	-1194.036972
Energy at 298.15K	-1194.039427
HF Energy	-1193.684402
Nuclear repulsion energy	195.535602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2787	2580	1.21
2	A	958	887	0.81
3	A	518	480	0.97
4	A	314	290	31.08
5	A	218	202	0.01
6	B	2785	2579	22.36
7	B	945	875	15.72
8	B	533	493	15.19
9	B	347	321	22.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.844
S2	0.000	1.663	-0.385
S3	0.000	-1.663	-0.385
H4	-1.320	1.764	-0.596
H5	1.320	-1.764	-0.596

	S1	S2	S3	H4	H5
S1		2.0680	2.0680	2.6326	2.6326
S2	2.0680		3.3256	1.3409	3.6787
S3	2.0680	3.3256		3.6787	1.3409
H4	2.6326	1.3409	3.6787		4.4074
H5	2.6326	3.6787	1.3409	4.4074

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CISD/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	-1194.036504
Energy at 298.15K	-1194.038967
HF Energy	-1193.683889
Nuclear repulsion energy	195.541708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2780	2573	29.00
2	A'	960	889	9.95
3	A'	518	480	0.83
4	A'	346	321	23.71
5	A'	220	204	0.24
6	A"	2780	2574	2.46
7	A"	952	881	9.59
8	A"	534	494	16.71
9	A"	317	294	13.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.841	0.000
S2	-0.053	-0.388	1.663
S3	-0.053	-0.388	-1.663
H4	1.272	-0.528	1.816
H5	1.272	-0.528	-1.816

	S1	S2	S3	H4	H5
S1		2.0673	2.0673	2.6321	2.6321
S2	2.0673		3.3254	1.3415	3.7252
S3	2.0673	3.3254		3.7252	1.3415
H4	2.6321	1.3415	3.7252		3.6318
H5	2.6321	3.7252	1.3415	3.6318

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.877		S1	S3	H5	98.877
S2	S1	S3	107.043

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.859		S1	S3	H5	98.859
S2	S1	S3	107.081