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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	-1195.931759
Energy at 298.15K	-1195.934096
HF Energy	-1195.931759
Nuclear repulsion energy	194.726796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2660	2548	0.37
2	A	855	819	0.00
3	A	501	480	0.15
4	A	308	295	19.21
5	A	204	195	0.00
6	B	2659	2547	0.29
7	B	845	809	7.65
8	B	485	464	28.08
9	B	329	315	14.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.845
S2	0.000	1.670	-0.387
S3	0.000	-1.670	-0.387
H4	-1.342	1.770	-0.557
H5	1.342	-1.770	-0.557

	S1	S2	S3	H4	H5
S1		2.0755	2.0755	2.6264	2.6264
S2	2.0755		3.3405	1.3561	3.6967
S3	2.0755	3.3405		3.6967	1.3561
H4	2.6264	1.3561	3.6967		4.4424
H5	2.6264	3.6967	1.3561	4.4424

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B1B95/aug-cc-pVDZ

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	-1195.931595
Energy at 298.15K	-1195.933902
HF Energy	-1195.931595
Nuclear repulsion energy	194.770219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2650	2539	1.68
2	A'	858	822	2.52
3	A'	501	480	0.15
4	A'	315	301	14.69
5	A'	205	196	0.03
6	A"	2652	2540	0.10
7	A"	845	809	5.21
8	A"	486	465	30.79
9	A"	294	282	7.57

Atom	x (Å)	y (Å)	z (Å)
S1	-0.054	0.843	0.000
S2	-0.054	-0.390	1.669
S3	-0.054	-0.390	-1.669
H4	1.291	-0.493	1.817
H5	1.291	-0.493	-1.817

	S1	S2	S3	H4	H5
S1		2.0750	2.0750	2.6256	2.6256
S2	2.0750		3.3378	1.3565	3.7377
S3	2.0750	3.3378		3.7377	1.3565
H4	2.6256	1.3565	3.7377		3.6343
H5	2.6256	3.7377	1.3565	3.6343

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	H4	97.670		S1	S3	H5	97.670
S2	S1	S3	107.170

Number	Element	Mulliken
1	S	-0.137
2	S	-0.103
3	S	-0.103
4	H	0.172
5	H	0.172

	x	y	z	Total
	0.000	0.000	-0.552	0.552
CHELPG
AIM
ESP

	x	y	z
x	7.584	-0.665	0.000
y	-0.665	13.544	0.000
z	0.000	0.000	8.507