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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-872.269753
Energy at 298.15K-872.277551
HF Energy-871.489249
Nuclear repulsion energy194.091151
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=FULL/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 2275 2275 121.07      
2 A1 2265 2265 27.29      
3 A1 2248 2248 70.88      
4 A1 985 985 78.50      
5 A1 959 959 0.30      
6 A1 917 917 204.22      
7 A1 581 581 6.20      
8 A1 404 404 0.59      
9 A1 94 94 1.48      
10 A2 2271 2271 0.00      
11 A2 977 977 0.00      
12 A2 724 724 0.00      
13 A2 423 423 0.00      
14 A2 97 97 0.00      
15 B1 2276 2276 239.00      
16 B1 2256 2256 16.64      
17 B1 982 982 79.93      
18 B1 610 610 9.69      
19 B1 322 322 21.84      
20 B1 113 113 0.12      
21 B2 2274 2274 94.83      
22 B2 2261 2261 82.49      
23 B2 978 978 39.10      
24 B2 903 903 333.83      
25 B2 732 732 280.23      
26 B2 479 479 7.24      
27 B2 441 441 23.67      

Unscaled Zero Point Vibrational Energy (zpe) 14923.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14923.6 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 MP3=FULL/cc-pV(T+d)Z
ABC
0.30441 0.06816 0.05907

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.911
Si2 0.000 1.910 -0.426
Si3 0.000 -1.910 -0.426
H4 1.197 0.000 1.777
H5 -1.197 0.000 1.777
H6 0.000 3.138 0.391
H7 0.000 -3.138 0.391
H8 1.197 1.913 -1.288
H9 -1.197 1.913 -1.288
H10 -1.197 -1.913 -1.288
H11 1.197 -1.913 -1.288

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33112.33111.47741.47743.18033.18033.15093.15093.15093.1509
Si22.33113.81943.15163.15161.47465.11291.47511.47514.09774.0977
Si32.33113.81943.15163.15165.11291.47464.09774.09771.47511.4751
H41.47743.15163.15162.39383.63293.63293.61294.33424.33423.6129
H51.47743.15163.15162.39383.63293.63294.33423.61293.61294.3342
H63.18031.47465.11293.63293.63296.27502.39782.39785.45545.4554
H73.18035.11291.47463.63293.63296.27505.45545.45542.39782.3978
H83.15091.47514.09773.61294.33422.39785.45542.39434.51393.8266
H93.15091.47514.09774.33423.61292.39785.45542.39433.82664.5139
H103.15094.09771.47514.33423.61295.45542.39784.51393.82662.3943
H113.15094.09771.47513.61294.33425.45542.39783.82664.51392.3943

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.378 S1 S2 H8 109.697
S1 S2 H9 109.697 S1 S3 H7 111.378
S1 S3 H10 109.697 S1 S3 H11 109.697
S2 S1 S3 110.016 S2 S1 H4 109.644
S2 S1 H5 109.644 S3 S1 H4 109.644
S3 S1 H5 109.644 H4 S1 H5 108.222
H6 S2 H8 108.758 H6 S2 H9 108.758
H7 S3 H10 108.758 H7 S3 H11 108.758
H8 S2 H9 108.497 H10 S3 H11 108.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability