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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-867.001923
Energy at 298.15K-867.009514
HF Energy-866.798980
Nuclear repulsion energy189.642181
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 CID/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 2199 2049 136.53      
2 A1 2194 2044 9.04      
3 A1 2176 2028 78.92      
4 A1 957 892 84.62      
5 A1 927 864 0.12      
6 A1 888 827 216.44      
7 A1 574 535 10.70      
8 A1 360 336 0.19      
9 A1 103 96 1.47      
10 A2 2195 2045 0.00      
11 A2 949 884 0.00      
12 A2 729 679 0.00      
13 A2 443 413 0.00      
14 A2 80 75 0.00      
15 B1 2201 2051 248.35      
16 B1 2189 2039 1.00      
17 B1 953 888 92.07      
18 B1 600 559 12.17      
19 B1 308 287 22.01      
20 B1 94 88 0.00      
21 B2 2198 2047 66.13      
22 B2 2184 2035 115.99      
23 B2 952 887 40.61      
24 B2 877 817 333.83      
25 B2 723 674 291.47      
26 B2 461 429 27.03      
27 B2 420 392 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 14467.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 13477.8 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 CID/3-21G
ABC
0.28834 0.06511 0.05632

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.940
Si2 0.000 1.956 -0.440
Si3 0.000 -1.956 -0.440
H4 1.224 0.000 1.813
H5 -1.224 0.000 1.813
H6 0.000 3.207 0.390
H7 0.000 -3.207 0.390
H8 1.220 1.941 -1.316
H9 -1.220 1.941 -1.316
H10 -1.220 -1.941 -1.316
H11 1.220 -1.941 -1.316

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.39332.39331.50311.50313.25423.25423.21633.21633.21633.2163
Si22.39333.91103.22403.22401.50155.22901.50191.50194.17594.1759
Si32.39333.91103.22403.22405.22901.50154.17594.17591.50191.5019
H41.50313.22403.22402.44843.71613.71613.68134.41884.41883.6813
H51.50313.22403.22402.44843.71613.71614.41883.68133.68134.4188
H63.25421.50155.22903.71613.71616.41462.44932.44935.55895.5589
H73.25425.22901.50153.71613.71616.41465.55895.55892.44932.4493
H83.21631.50194.17593.68134.41882.44935.55892.43974.58503.8821
H93.21631.50194.17594.41883.68132.44935.55892.43973.88214.5850
H103.21634.17591.50194.41883.68135.55892.44934.58503.88212.4397
H113.21634.17591.50193.68134.41885.55892.44933.88214.58502.4397

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.269 S1 S2 H8 109.172
S1 S2 H9 109.172 S1 S3 H7 111.269
S1 S3 H10 109.172 S1 S3 H11 109.172
S2 S1 S3 109.584 S2 S1 H4 109.545
S2 S1 H5 109.545 S3 S1 H4 109.545
S3 S1 H5 109.545 H4 S1 H5 109.064
H6 S2 H8 109.279 H6 S2 H9 109.279
H7 S3 H10 109.279 H7 S3 H11 109.279
H8 S2 H9 108.627 H10 S3 H11 108.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability