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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	-1190.207387
Energy at 298.15K	-1190.209718
HF Energy	-1190.207387
Nuclear repulsion energy	193.524375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2642	2541	1.18
2	A	906	871	0.81
3	A	462	445	0.72
4	A	334	322	29.98
5	A	203	195	0.04
6	B	2641	2541	18.43
7	B	893	859	12.63
8	B	431	415	29.02
9	B	361	347	22.92

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.841
S2	0.000	1.689	-0.384
S3	0.000	-1.689	-0.384
H4	-1.333	1.795	-0.588
H5	1.333	-1.795	-0.588

	S1	S2	S3	H4	H5
S1		2.0862	2.0862	2.6533	2.6533
S2	2.0862		3.3781	1.3530	3.7360
S3	2.0862	3.3781		3.7360	1.3530
H4	2.6533	1.3530	3.7360		4.4720
H5	2.6533	3.7360	1.3530	4.4720

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B3LYP/3-21G*

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	-1190.206941
Energy at 298.15K	-1190.209245
HF Energy	-1190.206941
Nuclear repulsion energy	193.554022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2631	2531	24.31
2	A'	907	873	5.39
3	A'	463	445	0.83
4	A'	344	331	21.88
5	A'	204	196	0.18
6	A"	2632	2532	2.07
7	A"	895	861	10.15
8	A"	433	416	36.15
9	A"	324	312	8.58

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.838	0.000
S2	-0.054	-0.386	1.688
S3	-0.054	-0.386	-1.688
H4	1.284	-0.520	1.845
H5	1.284	-0.520	-1.845

	S1	S2	S3	H4	H5
S1		2.0854	2.0854	2.6528	2.6528
S2	2.0854		3.3769	1.3537	3.7807
S3	2.0854	3.3769		3.7807	1.3537
H4	2.6528	1.3537	3.7807		3.6903
H5	2.6528	3.7807	1.3537	3.6903

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.733		S1	S3	H5	98.733
S2	S1	S3	108.122

Number	Element	Mulliken
1	S	-0.044
2	S	-0.129
3	S	-0.129
4	H	0.151
5	H	0.151

	x	y	z	Total
	0.000	0.000	-0.668	0.668
CHELPG
AIM
ESP

	x	y	z
x	5.203	-0.742	0.000
y	-0.742	10.835	0.000
z	0.000	0.000	5.436