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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	-1194.173857
Energy at 298.15K	-1194.176224
HF Energy	-1193.756281
Nuclear repulsion energy	194.007863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2750	2613	0.42
2	A	888	844	0.01
3	A	499	474	0.57
4	A	308	292	26.19
5	A	207	196	0.03
6	B	2749	2613	3.43
7	B	878	834	5.46
8	B	495	470	22.03
9	B	337	320	20.52

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
S2	0.000	1.671	-0.393
S3	0.000	-1.671	-0.393
H4	-1.334	1.741	-0.591
H5	1.334	-1.741	-0.591

	S1	S2	S3	H4	H5
S1		2.0881	2.0881	2.6298	2.6298
S2	2.0881		3.3414	1.3508	3.6690
S3	2.0881	3.3414		3.6690	1.3508
H4	2.6298	1.3508	3.6690		4.3876
H5	2.6298	3.6690	1.3508	4.3876

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2=FULL/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	-1194.173471
Energy at 298.15K	-1194.175850
HF Energy	-1193.755811
Nuclear repulsion energy	194.039069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2742	2606	7.61
2	A'	893	849	3.01
3	A'	500	475	0.55
4	A'	337	320	19.72
5	A'	208	198	0.07
6	A"	2744	2608	0.39
7	A"	881	837	3.85
8	A"	495	471	25.05
9	A"	312	297	11.32

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.857	0.000
S2	-0.054	-0.396	1.670
S3	-0.054	-0.396	-1.670
H4	1.286	-0.523	1.792
H5	1.286	-0.523	-1.792

	S1	S2	S3	H4	H5
S1		2.0874	2.0874	2.6287	2.6287
S2	2.0874		3.3397	1.3514	3.7140
S3	2.0874	3.3397		3.7140	1.3514
H4	2.6287	1.3514	3.7140		3.5835
H5	2.6287	3.7140	1.3514	3.5835

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.449		S1	S3	H5	97.449
S2	S1	S3	106.283

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.397		S1	S3	H5	97.397
S2	S1	S3	106.250