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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-872.138091
Energy at 298.15K-872.145793
HF Energy-871.481959
Nuclear repulsion energy193.421355
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 QCISD(T)=FULL/cc-pVTZ
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 2249 2152        
2 A1 2236 2139        
3 A1 2219 2123        
4 A1 969 927        
5 A1 943 902        
6 A1 902 863        
7 A1 572 548        
8 A1 400 383        
9 A1 93 89        
10 A2 2244 2148        
11 A2 962 920        
12 A2 712 682        
13 A2 417 399        
14 A2 91 87        
15 B1 2250 2153        
16 B1 2229 2133        
17 B1 967 925        
18 B1 601 575        
19 B1 315 301        
20 B1 107 102        
21 B2 2247 2151        
22 B2 2231 2135        
23 B2 962 921        
24 B2 888 850        
25 B2 721 690        
26 B2 474 454        
27 B2 435 416        

Unscaled Zero Point Vibrational Energy (zpe) 14716.7 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 14082.4 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 QCISD(T)=FULL/cc-pVTZ
ABC
0.30118 0.06786 0.05876

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.916
Si2 0.000 1.913 -0.428
Si3 0.000 -1.913 -0.428
H4 1.202 0.000 1.787
H5 -1.202 0.000 1.787
H6 0.000 3.150 0.389
H7 0.000 -3.150 0.389
H8 1.203 1.916 -1.295
H9 -1.203 1.916 -1.295
H10 -1.203 -1.916 -1.295
H11 1.203 -1.916 -1.295

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.33842.33841.48501.48503.19323.19323.16283.16283.16283.1628
Si22.33843.82703.16493.16491.48215.12871.48261.48264.10614.1061
Si32.33843.82703.16493.16495.12871.48214.10614.10611.48261.4826
H41.48503.16493.16492.40483.64963.64963.62884.35374.35373.6288
H51.48503.16493.16492.40483.64963.64964.35373.62883.62884.3537
H63.19321.48215.12873.64963.64966.29912.40962.40965.47185.4718
H73.19325.12871.48213.64963.64966.29915.47185.47182.40962.4096
H83.16281.48264.10613.62884.35372.40965.47182.40644.52443.8313
H93.16281.48264.10614.35373.62882.40965.47182.40643.83134.5244
H103.16284.10611.48264.35373.62885.47182.40964.52443.83132.4064
H113.16284.10611.48263.62884.35375.47182.40963.83134.52442.4064

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.426 S1 S2 H8 109.696
S1 S2 H9 109.696 S1 S3 H7 111.426
S1 S3 H10 109.696 S1 S3 H11 109.696
S2 S1 S3 109.829 S2 S1 H4 109.715
S2 S1 H5 109.715 S3 S1 H4 109.715
S3 S1 H5 109.715 H4 S1 H5 108.126
H6 S2 H8 108.734 H6 S2 H9 108.734
H7 S3 H10 108.734 H7 S3 H11 108.734
H8 S2 H9 108.496 H10 S3 H11 108.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability