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 Si3H8 (trisilane)

using model chemistry: TPSSh/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/cc-pV(T+d)Z
 hartrees
Energy at 0K-873.385456
Energy at 298.15K-873.392941
HF Energy-873.385456
Nuclear repulsion energy192.372248
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 TPSSh/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2231 2231 145.51      
2 A1 2225 2225 5.16      
3 A1 2202 2202 59.06      
4 A1 960 960 72.95      
5 A1 935 935 0.87      
6 A1 896 896 175.01      
7 A1 564 564 5.22      
8 A1 382 382 0.50      
9 A1 94 94 1.21      
10 A2 2230 2230 0.00      
11 A2 949 949 0.00      
12 A2 708 708 0.00      
13 A2 411 411 0.00      
14 A2 49 49 0.00      
15 B1 2234 2234 218.22      
16 B1 2209 2209 25.29      
17 B1 953 953 70.73      
18 B1 594 594 8.81      
19 B1 307 307 16.89      
20 B1 72 72 0.08      
21 B2 2230 2230 56.27      
22 B2 2221 2221 107.75      
23 B2 953 953 31.06      
24 B2 882 882 327.10      
25 B2 717 717 277.38      
26 B2 460 460 5.67      
27 B2 428 428 17.41      

Unscaled Zero Point Vibrational Energy (zpe) 14546.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14546.4 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 TPSSh/cc-pV(T+d)Z
ABC
0.31161 0.06564 0.05744

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.891
Si2 0.000 1.947 -0.419
Si3 0.000 -1.947 -0.419
H4 1.199 0.000 1.769
H5 -1.199 0.000 1.769
H6 0.000 3.160 0.434
H7 0.000 -3.160 0.434
H8 1.203 1.982 -1.286
H9 -1.203 1.982 -1.286
H10 -1.203 -1.982 -1.286
H11 1.203 -1.982 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34672.34671.48581.48583.19293.19293.17983.17983.17983.1798
Si22.34673.89423.16463.16461.48285.17791.48271.48274.19924.1992
Si32.34673.89423.16463.16465.17791.48284.19924.19921.48271.4827
H41.48583.16463.16462.39713.63383.63383.64124.36164.36163.6412
H51.48583.16463.16462.39713.63383.63384.36163.64123.64124.3616
H63.19291.48285.17793.63383.63386.32002.40662.40665.55355.5535
H73.19295.17791.48283.63383.63386.32005.55355.55352.40662.4066
H83.17981.48274.19923.64124.36162.40665.55352.40514.63623.9635
H93.17981.48274.19924.36163.64122.40665.55352.40513.96354.6362
H103.17984.19921.48274.36163.64125.55352.40664.63623.96352.4051
H113.17984.19921.48273.64124.36165.55352.40663.96354.63622.4051

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.951 S1 S2 H8 110.222
S1 S2 H9 110.222 S1 S3 H7 110.951
S1 S3 H10 110.222 S1 S3 H11 110.222
S2 S1 S3 112.140 S2 S1 H4 109.262
S2 S1 H5 109.262 S3 S1 H4 109.262
S3 S1 H5 109.262 H4 S1 H5 107.544
H6 S2 H8 108.490 H6 S2 H9 108.490
H7 S3 H10 108.490 H7 S3 H11 108.490
H8 S2 H9 108.395 H10 S3 H11 108.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.136      
2 Si 0.222      
3 Si 0.222      
4 H -0.076      
5 H -0.076      
6 H -0.071      
7 H -0.071      
8 H -0.072      
9 H -0.072      
10 H -0.072      
11 H -0.072      


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 0.057 0.057
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.109 0.000 0.000
y 0.000 16.382 0.000
z 0.000 0.000 12.429


<r2> (average value of r2) Å2
<r2> 208.663
(<r2>)1/2 14.445