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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-867.042716
Energy at 298.15K-867.050166
HF Energy-866.798279
Nuclear repulsion energy189.056706
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 MP4=FULL/3-21G
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 2156 2110        
2 A1 2142 2097        
3 A1 2131 2085        
4 A1 933 913        
5 A1 903 884        
6 A1 866 848        
7 A1 559 547        
8 A1 352 344        
9 A1 100 98        
10 A2 2152 2107        
11 A2 926 906        
12 A2 710 695        
13 A2 431 421        
14 A2 80 78        
15 B1 2158 2112        
16 B1 2146 2100        
17 B1 930 910        
18 B1 587 574        
19 B1 295 288        
20 B1 93 91        
21 B2 2155 2109        
22 B2 2137 2092        
23 B2 927 907        
24 B2 857 839        
25 B2 704 690        
26 B2 446 436        
27 B2 409 401        

Unscaled Zero Point Vibrational Energy (zpe) 14140.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 13840.7 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 MP4=FULL/3-21G
ABC
0.28425 0.06499 0.05610

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.949
Si2 0.000 1.957 -0.443
Si3 0.000 -1.957 -0.443
H4 1.231 0.000 1.823
H5 -1.231 0.000 1.823
H6 0.000 3.219 0.382
H7 0.000 -3.219 0.382
H8 1.225 1.936 -1.323
H9 -1.225 1.936 -1.323
H10 -1.225 -1.936 -1.323
H11 1.225 -1.936 -1.323

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.40132.40131.50971.50973.26883.26883.22653.22653.22653.2265
Si22.40133.91383.23723.23721.50825.24161.50841.50844.17534.1753
Si32.40133.91383.23723.23725.24161.50824.17534.17531.50841.5084
H41.50973.23723.23722.46153.73573.73573.69414.43594.43593.6941
H51.50973.23723.23722.46153.73573.73574.43593.69413.69414.4359
H63.26881.50825.24163.73573.73576.43872.46042.46045.56685.5668
H73.26885.24161.50823.73573.73576.43875.56685.56682.46042.4604
H83.22651.50844.17533.69414.43592.46045.56682.45014.58283.8729
H93.22651.50844.17534.43593.69412.46045.56682.45013.87294.5828
H103.22654.17531.50844.43593.69415.56682.46044.58283.87292.4501
H113.22654.17531.50843.69414.43595.56682.46043.87294.58282.4501

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.411 S1 S2 H8 109.085
S1 S2 H9 109.085 S1 S3 H7 111.411
S1 S3 H10 109.085 S1 S3 H11 109.085
S2 S1 S3 109.161 S2 S1 H4 109.612
S2 S1 H5 109.612 S3 S1 H4 109.612
S3 S1 H5 109.612 H4 S1 H5 109.218
H6 S2 H8 109.298 H6 S2 H9 109.298
H7 S3 H10 109.298 H7 S3 H11 109.298
H8 S2 H9 108.615 H10 S3 H11 108.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability