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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pCVDZ
 hartrees
Energy at 0K-872.367109
Energy at 298.15K-872.374885
HF Energy-871.438938
Nuclear repulsion energy192.137062
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=FULL/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 2276 2173 126.75      
2 A1 2263 2160 16.26      
3 A1 2247 2145 68.49      
4 A1 976 932 78.93      
5 A1 950 907 0.67      
6 A1 911 869 203.36      
7 A1 577 551 6.31      
8 A1 396 378 0.49      
9 A1 97 93 1.46      
10 A2 2272 2169 0.00      
11 A2 968 924 0.00      
12 A2 723 691 0.00      
13 A2 425 405 0.00      
14 A2 89 85 0.00      
15 B1 2277 2174 226.26      
16 B1 2258 2156 17.26      
17 B1 973 929 81.35      
18 B1 607 580 9.96      
19 B1 316 302 20.88      
20 B1 105 101 0.04      
21 B2 2274 2171 73.80      
22 B2 2259 2156 97.05      
23 B2 969 925 40.71      
24 B2 897 856 336.19      
25 B2 728 695 277.09      
26 B2 474 452 7.30      
27 B2 442 422 19.87      

Unscaled Zero Point Vibrational Energy (zpe) 14873.8 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 14200.0 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 MP2=FULL/cc-pCVDZ
ABC
0.30055 0.06654 0.05777

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.915
Si2 0.000 1.933 -0.429
Si3 0.000 -1.933 -0.429
H4 1.208 0.000 1.790
H5 -1.208 0.000 1.790
H6 0.000 3.168 0.402
H7 0.000 -3.168 0.402
H8 1.209 1.939 -1.298
H9 -1.209 1.939 -1.298
H10 -1.209 -1.939 -1.298
H11 1.209 -1.939 -1.298

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35432.35431.49121.49123.20933.20933.18073.18073.18073.1807
Si22.35433.86663.18083.18081.48845.16861.48871.48874.14884.1488
Si32.35433.86663.18083.18085.16861.48844.14884.14881.48871.4887
H41.49123.18083.18082.41523.66343.66343.64604.37404.37403.6460
H51.49123.18083.18082.41523.66343.66344.37403.64603.64604.3740
H63.20931.48845.16863.66343.66346.33622.42102.42105.51695.5169
H73.20935.16861.48843.66343.66346.33625.51695.51692.42102.4210
H83.18071.48874.14883.64604.37402.42105.51692.41754.57013.8784
H93.18071.48874.14884.37403.64602.42105.51692.41753.87844.5701
H103.18074.14881.48874.37403.64605.51692.42104.57013.87842.4175
H113.18074.14881.48873.64604.37405.51692.42103.87844.57012.4175

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.267 S1 S2 H8 109.657
S1 S2 H9 109.657 S1 S3 H7 111.267
S1 S3 H10 109.657 S1 S3 H11 109.657
S2 S1 S3 110.407 S2 S1 H4 109.561
S2 S1 H5 109.561 S3 S1 H4 109.561
S3 S1 H5 109.561 H4 S1 H5 108.152
H6 S2 H8 108.821 H6 S2 H9 108.821
H7 S3 H10 108.821 H7 S3 H11 108.821
H8 S2 H9 108.568 H10 S3 H11 108.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability