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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	-1189.733561
Energy at 298.15K	-1189.735827
HF Energy	-1189.733561
Nuclear repulsion energy	182.035459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2495	2392	0.01
2	A	826	791	0.08
3	A	429	412	1.22
4	A	373	357	45.18
5	A	157	151	0.02
6	B	2496	2393	17.82
7	B	822	788	4.88
8	B	428	411	13.36
9	B	389	373	31.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.964
S2	0.000	1.757	-0.442
S3	0.000	-1.757	-0.442
H4	-1.354	1.792	-0.641
H5	1.354	-1.792	-0.641

	S1	S2	S3	H4	H5
S1		2.2503	2.2503	2.7605	2.7605
S2	2.2503		3.5132	1.3689	3.8032
S3	2.2503	3.5132		3.8032	1.3689
H4	2.7605	1.3689	3.8032		4.4917
H5	2.7605	3.8032	1.3689	4.4917

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: M06-2X/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	-1189.732222
Energy at 298.15K	-1189.734660
HF Energy	-1189.732222
Nuclear repulsion energy	181.775735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2461	2359	25.22
2	A'	812	778	7.00
3	A'	481	461	33.91
4	A'	428	410	0.31
5	A'	159	152	0.11
6	A"	2460	2359	0.40
7	A"	806	773	1.25
8	A"	481	461	20.39
9	A"	427	410	9.16

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.955	0.000
S2	-0.054	-0.446	1.762
S3	-0.054	-0.446	-1.762
H4	1.307	-0.495	1.914
H5	1.307	-0.495	-1.914

	S1	S2	S3	H4	H5
S1		2.2508	2.2508	2.7602	2.7602
S2	2.2508		3.5230	1.3707	3.9200
S3	2.2508	3.5230		3.9200	1.3707
H4	2.7602	1.3707	3.9200		3.8283
H5	2.7602	3.9200	1.3707	3.8283

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	96.361		S1	S3	H5	96.361
S2	S1	S3	102.633

Number	Element	Mulliken
1	S	-0.046
2	S	-0.095
3	S	-0.095
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.000	0.000	-0.693	0.693
CHELPG
AIM
ESP

	x	y	z
x	5.081	-0.812	0.000
y	-0.812	12.202	0.000
z	0.000	0.000	6.147