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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	-1195.652474
Energy at 298.15K	-1195.654833
HF Energy	-1195.652474
Nuclear repulsion energy	194.980784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2713	2584	0.34
2	A	915	871	0.95
3	A	493	469	0.49
4	A	304	290	30.02
5	A	196	187	0.03
6	B	2713	2583	5.26
7	B	898	855	14.44
8	B	485	462	26.29
9	B	355	338	25.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.848
S2	0.000	1.667	-0.387
S3	0.000	-1.667	-0.387
H4	-1.326	1.750	-0.599
H5	1.326	-1.750	-0.599

	S1	S2	S3	H4	H5
S1		2.0747	2.0747	2.6296	2.6296
S2	2.0747		3.3338	1.3457	3.6712
S3	2.0747	3.3338		3.6712	1.3457
H4	2.6296	1.3457	3.6712		4.3913
H5	2.6296	3.6712	1.3457	4.3913

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: M06-2X/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	-1195.651998
Energy at 298.15K	-1195.654182
HF Energy	-1195.651998
Nuclear repulsion energy	194.952683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2665	2537	9.07
2	A'	901	858	9.02
3	A'	492	468	0.45
4	A'	277	264	23.41
5	A'	198	188	0.07
6	A"	2667	2539	0.16
7	A"	895	852	8.26
8	A"	485	462	28.47
9	A"	241	229	13.02

Atom	x (Å)	y (Å)	z (Å)
S1	-0.053	0.844	0.000
S2	-0.053	-0.391	1.667
S3	-0.053	-0.391	-1.667
H4	1.278	-0.489	1.832
H5	1.278	-0.489	-1.832

	S1	S2	S3	H4	H5
S1		2.0743	2.0743	2.6274	2.6274
S2	2.0743		3.3334	1.3455	3.7446
S3	2.0743	3.3334		3.7446	1.3455
H4	2.6274	1.3455	3.7446		3.6634
H5	2.6274	3.7446	1.3455	3.6634

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	98.232		S1	S3	H5	98.232
S2	S1	S3	106.920

Number	Element	Mulliken
1	S	-0.034
2	S	-0.078
3	S	-0.078
4	H	0.095
5	H	0.095

	x	y	z	Total
	0.000	0.000	-0.687	0.687
CHELPG
AIM
ESP

	x	y	z
x	6.371	-0.714	0.000
y	-0.714	11.868	0.000
z	0.000	0.000	7.188