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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	-1194.396126
Energy at 298.15K	-1194.398531
HF Energy	-1193.819018
Nuclear repulsion energy	196.094905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2699	2576	0.35
2	A	901	860	0.09
3	A	505	482	0.30
4	A	313	298	19.17
5	A	211	201	0.00
6	B	2698	2576	1.62
7	B	889	849	9.54
8	B	510	487	17.20
9	B	335	320	13.90

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.843
S2	0.000	1.657	-0.386
S3	0.000	-1.657	-0.386
H4	-1.324	1.753	-0.568
H5	1.324	-1.753	-0.568

	S1	S2	S3	H4	H5
S1		2.0629	2.0629	2.6110	2.6110
S2	2.0629		3.3131	1.3397	3.6619
S3	2.0629	3.3131		3.6619	1.3397
H4	2.6110	1.3397	3.6619		4.3931
H5	2.6110	3.6619	1.3397	4.3931

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: QCISD/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	-1194.395970
Energy at 298.15K	-1194.398386
HF Energy	-1193.818774
Nuclear repulsion energy	196.132903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2693	2571	3.57
2	A'	903	862	3.82
3	A'	505	482	0.33
4	A'	335	320	14.76
5	A'	211	202	0.05
6	A"	2696	2574	0.36
7	A"	891	851	6.65
8	A"	511	488	18.56
9	A"	320	305	8.59

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	1.792
H5	1.274	-0.513	-1.792

	S1	S2	S3	H4	H5
S1		2.0626	2.0626	2.6095	2.6095
S2	2.0626		3.3107	1.3400	3.6964
S3	2.0626	3.3107		3.6964	1.3400
H4	2.6095	1.3400	3.6964		3.5847
H5	2.6095	3.6964	1.3400	3.5847

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.977		S1	S3	H5	97.977
S2	S1	S3	106.838

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.900		S1	S3	H5	97.900
S2	S1	S3	106.753