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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	-1194.255029
Energy at 298.15K	-1194.257297
HF Energy	-1193.764726
Nuclear repulsion energy	191.678367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	2653	2554
2	A	862	830
3	A	469	451
4	A	297	286
5	A	196	189
6	B	2652	2553
7	B	852	820
8	B	461	443
9	B	325	313

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.873
S2	0.000	1.689	-0.401
S3	0.000	-1.689	-0.401
H4	-1.348	1.773	-0.565
H5	1.348	-1.773	-0.565

	S1	S2	S3	H4	H5
S1		2.1156	2.1156	2.6510	2.6510
S2	2.1156		3.3782	1.3601	3.7189
S3	2.1156	3.3782		3.7189	1.3601
H4	2.6510	1.3601	3.7189		4.4542
H5	2.6510	3.7189	1.3601	4.4542

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: CCSD(T)/aug-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	-1194.254855
Energy at 298.15K	-1194.257138
HF Energy	-1193.764460
Nuclear repulsion energy	191.717575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2647	2547
2	A'	865	832
3	A'	469	452
4	A'	327	315
5	A'	197	190
6	A"	2649	2550
7	A"	853	821
8	A"	462	444
9	A"	305	293

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.871	0.000
S2	-0.054	-0.403	1.688
S3	-0.054	-0.403	-1.688
H4	1.296	-0.513	1.812
H5	1.296	-0.513	-1.812

	S1	S2	S3	H4	H5
S1		2.1150	2.1150	2.6500	2.6500
S2	2.1150		3.3764	1.3606	3.7535
S3	2.1150	3.3764		3.7535	1.3606
H4	2.6500	1.3606	3.7535		3.6243
H5	2.6500	3.7535	1.3606	3.6243

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.005		S1	S3	H5	97.005
S2	S1	S3	105.957

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.963		S1	S3	H5	96.963
S2	S1	S3	105.918