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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-861.613024
Energy at 298.15K-861.621346
HF Energy-861.500053
Nuclear repulsion energy198.976390
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 MP2/STO-3G
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 2788 2431 32.21      
2 A1 2735 2385 13.87      
3 A1 2733 2383 7.64      
4 A1 1198 1045 131.06      
5 A1 1186 1034 0.34      
6 A1 1126 981 243.26      
7 A1 708 618 20.65      
8 A1 509 443 3.86      
9 A1 141 123 2.91      
10 A2 2787 2430 0.00      
11 A2 1189 1037 0.00      
12 A2 902 786 0.00      
13 A2 589 514 0.00      
14 A2 73 64 0.00      
15 B1 2788 2431 53.44      
16 B1 2768 2413 15.12      
17 B1 1191 1038 120.13      
18 B1 737 643 21.56      
19 B1 441 385 42.67      
20 B1 83 72 0.03      
21 B2 2788 2431 12.99      
22 B2 2734 2384 18.22      
23 B2 1192 1039 37.83      
24 B2 1110 968 374.16      
25 B2 929 810 426.51      
26 B2 629 548 9.19      
27 B2 602 525 30.92      

Unscaled Zero Point Vibrational Energy (zpe) 18327.3 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 15979.6 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 MP2/STO-3G
ABC
0.34591 0.06929 0.06111

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.835
Si2 0.000 1.894 -0.394
Si3 0.000 -1.894 -0.394
H4 1.152 0.000 1.701
H5 -1.152 0.000 1.701
H6 0.000 3.062 0.446
H7 0.000 -3.062 0.446
H8 1.160 1.965 -1.242
H9 -1.160 1.965 -1.242
H10 -1.160 -1.965 -1.242
H11 1.160 -1.965 -1.242

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.25792.25791.44081.44083.08693.08693.08543.08543.08543.0854
Si22.25793.78823.04983.04981.43855.02701.43881.43884.11764.1176
Si32.25793.78823.04983.04985.02701.43854.11764.11761.43881.4388
H41.44083.04983.04982.30363.50423.50423.53824.22654.22653.5382
H51.44083.04983.04982.30363.50423.50424.22653.53823.53824.2265
H63.08691.43855.02703.50423.50426.12452.32342.32345.42805.4280
H73.08695.02701.43853.50423.50426.12455.42805.42802.32342.3234
H83.08541.43884.11763.53824.22652.32345.42802.32034.56323.9293
H93.08541.43884.11764.22653.53822.32345.42802.32033.92934.5632
H103.08544.11761.43884.22653.53825.42802.32344.56323.92932.3203
H113.08544.11761.43883.53824.22655.42802.32343.92934.56322.3203

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.321 S1 S2 H8 111.220
S1 S2 H9 111.220 S1 S3 H7 111.321
S1 S3 H10 111.220 S1 S3 H11 111.220
S2 S1 S3 114.046 S2 S1 H4 109.086
S2 S1 H5 109.086 S3 S1 H4 109.086
S3 S1 H5 109.086 H4 S1 H5 106.152
H6 S2 H8 107.707 H6 S2 H9 107.707
H7 S3 H10 107.707 H7 S3 H11 107.707
H8 S2 H9 107.479 H10 S3 H11 107.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability