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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	-1194.192361
Energy at 298.15K	-1194.194700
HF Energy	-1193.765578
Nuclear repulsion energy	193.347357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2710	2599	0.13
2	A	876	840	0.01
3	A	490	470	0.23
4	A	304	291	19.35
5	A	203	195	0.03
6	B	2709	2598	0.00
7	B	865	829	6.77
8	B	484	464	22.95
9	B	334	320	14.85

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
S2	0.000	1.675	-0.397
S3	0.000	-1.675	-0.397
H4	-1.342	1.760	-0.563
H5	1.342	-1.760	-0.563

	S1	S2	S3	H4	H5
S1		2.0960	2.0960	2.6333	2.6333
S2	2.0960		3.3493	1.3550	3.6910
S3	2.0960	3.3493		3.6910	1.3550
H4	2.6333	1.3550	3.6910		4.4261
H5	2.6333	3.6910	1.3550	4.4261

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/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	-1194.192181
Energy at 298.15K	-1194.194535
HF Energy	-1193.765314
Nuclear repulsion energy	193.381431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2704	2594	0.66
2	A'	878	842	3.05
3	A'	490	470	0.28
4	A'	335	321	14.75
5	A'	204	195	0.03
6	A"	2707	2596	0.00
7	A"	866	831	4.36
8	A"	485	465	24.62
9	A"	312	300	8.71

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.862	0.000
S2	-0.054	-0.399	1.674
S3	-0.054	-0.399	-1.674
H4	1.291	-0.511	1.799
H5	1.291	-0.511	-1.799

	S1	S2	S3	H4	H5
S1		2.0956	2.0956	2.6327	2.6327
S2	2.0956		3.3472	1.3553	3.7258
S3	2.0956	3.3472		3.7258	1.3553
H4	2.6327	1.3553	3.7258		3.5984
H5	2.6327	3.7258	1.3553	3.5984

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.128		S1	S3	H5	97.128
S2	S1	S3	106.067

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.105		S1	S3	H5	97.105
S2	S1	S3	105.997