return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HSSSH (trisulfane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 trans 1A
1 2 no CS cis 1A'

Conformer 1 (C2 trans)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ
 hartrees
Energy at 0K-1195.365781
Energy at 298.15K 
HF Energy-1195.225156
Nuclear repulsion energy192.822686
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 2672 2560 0.68 317.02 0.26 0.41
2 A 872 836 0.06 30.28 0.56 0.72
3 A 483 463 0.38 20.87 0.12 0.21
4 A 314 301 24.75 7.94 0.75 0.86
5 A 201 193 0.00 16.94 0.54 0.70
6 B 2671 2559 5.92 28.61 0.75 0.86
7 B 862 826 5.84 16.03 0.75 0.86
8 B 468 449 27.52 7.82 0.75 0.86
9 B 340 326 18.39 15.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4442.0 cm-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 4256.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULLultrafine/cc-pVDZ
ABC
0.45248 0.08768 0.07576

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.854
S2 0.000 1.688 -0.391
S3 0.000 -1.688 -0.391
H4 -1.340 1.773 -0.585
H5 1.340 -1.773 -0.585

Atom - Atom Distances (Å)
  S1 S2 S3 H4 H5
S12.09772.09772.64802.6480
S22.09773.37691.35713.7174
S32.09773.37693.71741.3571
H42.64801.35713.71744.4460
H52.64803.71741.35714.4460

picture of trisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.769 S1 S3 H5 97.769
S2 S1 S3 107.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.055      
2 S -0.073      
3 S -0.073      
4 H 0.100      
5 H 0.100      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.599 0.599
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.287 -3.921 0.000
y -3.921 -39.283 0.000
z 0.000 0.000 -41.216
Traceless
 xyz
x 2.963 -3.921 0.000
y -3.921 -0.032 0.000
z 0.000 0.000 -2.931
Polar
3z2-r2-5.862
x2-y21.996
xy-3.921
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.540 -0.766 0.000
y -0.766 10.852 0.000
z 0.000 0.000 5.708


<r2> (average value of r2) Å2
<r2> 142.869
(<r2>)1/2 11.953

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ
 hartrees
Energy at 0K-1195.365436
Energy at 298.15K 
HF Energy-1195.224777
Nuclear repulsion energy192.860136
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 2665 2554 10.50 263.11 0.20 0.34
2 A' 876 840 2.12 18.86 0.49 0.66
3 A' 484 464 0.41 20.89 0.11 0.20
4 A' 338 324 18.55 17.51 0.74 0.85
5 A' 202 193 0.07 16.30 0.54 0.70
6 A" 2667 2556 0.77 64.90 0.75 0.86
7 A" 864 828 4.78 26.45 0.75 0.86
8 A" 469 450 31.31 8.35 0.75 0.86
9 A" 316 303 9.36 6.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4441.0 cm-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 4255.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULLultrafine/cc-pVDZ
ABC
0.45321 0.08768 0.07578

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.054 0.852 0.000
S2 -0.054 -0.394 1.687
S3 -0.054 -0.394 -1.687
H4 1.291 -0.515 1.824
H5 1.291 -0.515 -1.824

Atom - Atom Distances (Å)
  S1 S2 S3 H4 H5
S12.09712.09712.64662.6466
S22.09713.37461.35763.7620
S32.09713.37463.76201.3576
H42.64661.35763.76203.6479
H52.64663.76201.35763.6479

picture of trisulfane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.711 S1 S3 H5 97.711
S2 S1 S3 107.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.055      
2 S -0.066      
3 S -0.066      
4 H 0.094      
5 H 0.094      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.884 -0.490 0.000 1.947
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.524 -1.395 -0.008
y -1.395 -41.383 0.024
z -0.008 0.024 -38.969
Traceless
 xyz
x 2.652 -1.395 -0.008
y -1.395 -3.136 0.024
z -0.008 0.024 0.485
Polar
3z2-r20.969
x2-y23.859
xy-1.395
xz-0.008
yz0.024


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.515 -0.365 0.001
y -0.365 5.668 0.000
z 0.001 0.000 10.894


<r2> (average value of r2) Å2
<r2> 142.866
(<r2>)1/2 11.953