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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pCVDZ
 hartrees
Energy at 0K-871.813934
Energy at 298.15K-871.821679
HF Energy-871.439104
Nuclear repulsion energy191.307751
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 MP3/cc-pCVDZ
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 2262 2262 127.60      
2 A1 2250 2250 17.56      
3 A1 2234 2234 71.16      
4 A1 970 970 81.14      
5 A1 946 946 1.33      
6 A1 908 908 199.19      
7 A1 573 573 6.91      
8 A1 390 390 0.55      
9 A1 98 98 1.51      
10 A2 2258 2258 0.00      
11 A2 962 962 0.00      
12 A2 719 719 0.00      
13 A2 426 426 0.00      
14 A2 87 87 0.00      
15 B1 2263 2263 227.87      
16 B1 2244 2244 19.37      
17 B1 966 966 81.59      
18 B1 604 604 9.96      
19 B1 318 318 21.51      
20 B1 101 101 0.04      
21 B2 2261 2261 73.94      
22 B2 2246 2246 97.50      
23 B2 963 963 38.64      
24 B2 894 894 337.75      
25 B2 729 729 290.00      
26 B2 470 470 8.00      
27 B2 442 442 19.35      

Unscaled Zero Point Vibrational Energy (zpe) 14790.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14790.0 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 MP3/cc-pCVDZ
ABC
0.30216 0.06544 0.05701

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.910
Si2 0.000 1.950 -0.427
Si3 0.000 -1.950 -0.427
H4 1.207 0.000 1.788
H5 -1.207 0.000 1.788
H6 0.000 3.178 0.417
H7 0.000 -3.178 0.417
H8 1.209 1.967 -1.297
H9 -1.209 1.967 -1.297
H10 -1.209 -1.967 -1.297
H11 1.209 -1.967 -1.297

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36472.36471.49261.49263.21553.21553.19453.19453.19453.1945
Si22.36473.90053.18873.18871.48975.19681.49011.49014.19104.1910
Si32.36473.90053.18873.18875.19681.48974.19104.19101.49011.4901
H41.49263.18873.18872.41423.66513.66513.65914.38504.38503.6591
H51.49263.18873.18872.41423.66513.66514.38503.65913.65914.3850
H63.21551.48975.19683.66513.66516.35502.42232.42235.55595.5559
H73.21555.19681.48973.66513.66516.35505.55595.55592.42232.4223
H83.19451.49014.19103.65914.38502.42235.55592.41894.61813.9340
H93.19451.49014.19104.38503.65912.42235.55592.41893.93404.6181
H103.19454.19101.49014.38503.65915.55592.42234.61813.93402.4189
H113.19454.19101.49013.65914.38505.55592.42233.93404.61812.4189

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.036 S1 S2 H8 109.849
S1 S2 H9 109.849 S1 S3 H7 111.036
S1 S3 H10 109.849 S1 S3 H11 109.849
S2 S1 S3 111.124 S2 S1 H4 109.428
S2 S1 H5 109.428 S3 S1 H4 109.428
S3 S1 H5 109.428 H4 S1 H5 107.943
H6 S2 H8 108.768 H6 S2 H9 108.768
H7 S3 H10 108.768 H7 S3 H11 108.768
H8 S2 H9 108.519 H10 S3 H11 108.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability