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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	-1195.772593
Energy at 298.15K	-1195.774902
HF Energy	-1195.772593
Nuclear repulsion energy	192.222280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2644	2541	0.82
2	A	878	843	0.85
3	A	469	450	0.75
4	A	324	311	29.16
5	A	200	192	0.05
6	B	2644	2540	17.89
7	B	863	829	13.32
8	B	449	432	33.04
9	B	349	336	20.87

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.840
S2	0.000	1.706	-0.384
S3	0.000	-1.706	-0.384
H4	-1.334	1.817	-0.581
H5	1.334	-1.817	-0.581

	S1	S2	S3	H4	H5
S1		2.0995	2.0995	2.6644	2.6644
S2	2.0995		3.4125	1.3533	3.7722
S3	2.0995	3.4125		3.7722	1.3533
H4	2.6644	1.3533	3.7722		4.5079
H5	2.6644	3.7722	1.3533	4.5079

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/6-31G**

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	-1195.772181
Energy at 298.15K	-1195.774475
HF Energy	-1195.772181
Nuclear repulsion energy	192.247381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2634	2531	24.55
2	A'	877	842	6.03
3	A'	469	451	0.76
4	A'	338	325	21.79
5	A'	201	193	0.18
6	A"	2635	2532	0.87
7	A"	867	833	9.71
8	A"	450	433	37.85
9	A"	318	306	9.66

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.837	0.000
S2	-0.054	-0.386	1.706
S3	-0.054	-0.386	-1.706
H4	1.285	-0.516	1.865
H5	1.285	-0.516	-1.865

	S1	S2	S3	H4	H5
S1		2.0988	2.0988	2.6641	2.6641
S2	2.0988		3.4113	1.3539	3.8149
S3	2.0988	3.4113		3.8149	1.3539
H4	2.6641	1.3539	3.8149		3.7290
H5	2.6641	3.8149	1.3539	3.7290

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.701		S1	S3	H5	98.701
S2	S1	S3	108.721

Number	Element	Mulliken
1	S	-0.049
2	S	-0.067
3	S	-0.067
4	H	0.091
5	H	0.091

	x	y	z	Total
	0.000	0.000	-0.666	0.666
CHELPG
AIM
ESP

	x	y	z
x	5.465	-0.713	0.000
y	-0.713	11.499	0.000
z	0.000	0.000	5.940