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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	-1194.069941
Energy at 298.15K	-1194.072341
HF Energy	-1193.694331
Nuclear repulsion energy	195.409898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2789	2623	0.39
2	A	923	869	0.93
3	A	505	475	0.67
4	A	305	287	29.33
5	A	212	199	0.00
6	B	2789	2623	6.94
7	B	909	855	17.59
8	B	511	480	23.10
9	B	340	320	22.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.840
S2	0.000	1.668	-0.384
S3	0.000	-1.668	-0.384
H4	-1.317	1.769	-0.582
H5	1.317	-1.769	-0.582

	S1	S2	S3	H4	H5
S1		2.0689	2.0689	2.6245	2.6245
S2	2.0689		3.3359	1.3355	3.6862
S3	2.0689	3.3359		3.6862	1.3355
H4	2.6245	1.3355	3.6862		4.4111
H5	2.6245	3.6862	1.3355	4.4111

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: MP2/6-31+G**

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	-1194.069578
Energy at 298.15K	-1194.071994
HF Energy	-1193.693821
Nuclear repulsion energy	195.452008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2782	2617	11.71
2	A'	925	870	9.13
3	A'	506	476	0.62
4	A'	340	320	23.46
5	A'	213	200	0.16
6	A"	2785	2619	0.34
7	A"	917	863	11.01
8	A"	512	482	25.12
9	A"	314	296	13.39

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.838	0.000
S2	-0.053	-0.386	1.667
S3	-0.053	-0.386	-1.667
H4	1.268	-0.525	1.812
H5	1.268	-0.525	-1.812

	S1	S2	S3	H4	H5
S1		2.0682	2.0682	2.6240	2.6240
S2	2.0682		3.3344	1.3360	3.7240
S3	2.0682	3.3344		3.7240	1.3360
H4	2.6240	1.3360	3.7240		3.6239
H5	2.6240	3.7240	1.3360	3.6239

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.576		S1	S3	H5	98.576
S2	S1	S3	107.452

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.564		S1	S3	H5	98.564
S2	S1	S3	107.436