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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2/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/cc-pCVDZ
 hartrees
Energy at 0K-871.754627
Energy at 298.15K-871.762399
HF Energy-871.439050
Nuclear repulsion energy191.675635
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/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 2273 2173 130.20      
2 A1 2261 2162 16.78      
3 A1 2245 2146 68.74      
4 A1 977 934 80.94      
5 A1 951 909 0.70      
6 A1 912 872 203.57      
7 A1 577 552 6.51      
8 A1 393 376 0.49      
9 A1 97 93 1.45      
10 A2 2270 2170 0.00      
11 A2 969 926 0.00      
12 A2 723 692 0.00      
13 A2 426 407 0.00      
14 A2 88 84 0.00      
15 B1 2275 2174 228.84      
16 B1 2255 2156 19.76      
17 B1 973 930 82.87      
18 B1 608 581 9.97      
19 B1 317 303 20.97      
20 B1 104 99 0.04      
21 B2 2272 2172 73.95      
22 B2 2257 2158 98.64      
23 B2 970 927 40.66      
24 B2 898 858 341.28      
25 B2 730 698 280.10      
26 B2 472 451 7.97      
27 B2 442 423 18.99      

Unscaled Zero Point Vibrational Energy (zpe) 14867.5 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 14211.9 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/cc-pCVDZ
ABC
0.30084 0.06598 0.05736

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.914
Si2 0.000 1.942 -0.429
Si3 0.000 -1.942 -0.429
H4 1.208 0.000 1.789
H5 -1.208 0.000 1.789
H6 0.000 3.173 0.409
H7 0.000 -3.173 0.409
H8 1.209 1.951 -1.297
H9 -1.209 1.951 -1.297
H10 -1.209 -1.951 -1.297
H11 1.209 -1.951 -1.297

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36072.36071.49181.49183.21283.21283.18753.18753.18753.1875
Si22.36073.88403.18573.18571.48895.18311.48921.48924.16864.1686
Si32.36073.88403.18573.18575.18311.48894.16864.16861.48921.4892
H41.49183.18573.18572.41583.66493.66493.65184.37944.37943.6518
H51.49183.18573.18572.41583.66493.66494.37943.65183.65184.3794
H63.21281.48895.18313.66493.66496.34592.42212.42215.53495.5349
H73.21285.18311.48893.66493.66496.34595.53495.53492.42212.4221
H83.18751.48924.16863.65184.37942.42215.53492.41884.59173.9030
H93.18751.48924.16864.37943.65182.42215.53492.41883.90304.5917
H103.18754.16861.48924.37943.65185.53492.42214.59173.90302.4188
H113.18754.16861.48923.65184.37945.53492.42213.90304.59172.4188

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.118 S1 S2 H8 109.693
S1 S2 H9 109.693 S1 S3 H7 111.118
S1 S3 H10 109.693 S1 S3 H11 109.693
S2 S1 S3 110.702 S2 S1 H4 109.493
S2 S1 H5 109.493 S3 S1 H4 109.493
S3 S1 H5 109.493 H4 S1 H5 108.125
H6 S2 H8 108.844 H6 S2 H9 108.844
H7 S3 H10 108.844 H7 S3 H11 108.844
H8 S2 H9 108.602 H10 S3 H11 108.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability