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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	-1195.843005
Energy at 298.15K	-1195.845280
HF Energy	-1195.843005
Nuclear repulsion energy	191.455454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2587	2500	0.85
2	A	879	849	0.72
3	A	452	437	0.62
4	A	321	310	31.40
5	A	196	189	0.02
6	B	2586	2499	18.85
7	B	866	836	10.68
8	B	428	414	37.17
9	B	351	339	23.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.845
S2	0.000	1.713	-0.386
S3	0.000	-1.713	-0.386
H4	-1.336	1.818	-0.589
H5	1.336	-1.818	-0.589

	S1	S2	S3	H4	H5
S1		2.1088	2.1088	2.6731	2.6731
S2	2.1088		3.4251	1.3557	3.7800
S3	2.1088	3.4251		3.7800	1.3557
H4	2.6731	1.3557	3.7800		4.5117
H5	2.6731	3.7800	1.3557	4.5117

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/6-311G*

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	-1195.842481
Energy at 298.15K	-1195.844738
HF Energy	-1195.842481
Nuclear repulsion energy	191.454163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2576	2489	24.39
2	A'	880	851	3.91
3	A'	452	437	0.64
4	A'	343	331	24.11
5	A'	196	189	0.16
6	A"	2577	2491	2.07
7	A"	869	840	7.61
8	A"	429	414	43.67
9	A"	312	301	9.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.843	0.000
S2	-0.054	-0.389	1.712
S3	-0.054	-0.389	-1.712
H4	1.287	-0.521	1.866
H5	1.287	-0.521	-1.866

	S1	S2	S3	H4	H5
S1		2.1086	2.1086	2.6722	2.6722
S2	2.1086		3.4236	1.3563	3.8233
S3	2.1086	3.4236		3.8233	1.3563
H4	2.6722	1.3563	3.8233		3.7324
H5	2.6722	3.8233	1.3563	3.7324

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.655		S1	S3	H5	98.655
S2	S1	S3	108.603

Number	Element	Mulliken
1	S	-0.042
2	S	-0.141
3	S	-0.141
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	-0.741	0.741
CHELPG
AIM
ESP

	x	y	z
x	5.850	-0.522	0.000
y	-0.522	11.958	0.000
z	0.000	0.000	6.501