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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-871.853143
Energy at 298.15K-871.860683
HF Energy-871.439483
Nuclear repulsion energy190.996737
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)/aug-cc-pVDZ
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 2212 2163        
2 A1 2200 2152        
3 A1 2181 2132        
4 A1 943 922        
5 A1 922 901        
6 A1 881 862        
7 A1 561 549        
8 A1 385 377        
9 A1 92 90        
10 A2 2207 2158        
11 A2 938 917        
12 A2 702 686        
13 A2 416 407        
14 A2 72 70        
15 B1 2213 2164        
16 B1 2190 2142        
17 B1 943 922        
18 B1 592 578        
19 B1 307 300        
20 B1 91 89        
21 B2 2210 2161        
22 B2 2196 2147        
23 B2 937 916        
24 B2 869 850        
25 B2 708 693        
26 B2 460 450        
27 B2 429 419        

Unscaled Zero Point Vibrational Energy (zpe) 14428.4 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 14108.1 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)/aug-cc-pVDZ
ABC
0.29519 0.06592 0.05715

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.925
Si2 0.000 1.942 -0.433
Si3 0.000 -1.942 -0.433
H4 1.215 0.000 1.804
H5 -1.215 0.000 1.804
H6 0.000 3.186 0.399
H7 0.000 -3.186 0.399
H8 1.215 1.946 -1.307
H9 -1.215 1.946 -1.307
H10 -1.215 -1.946 -1.307
H11 1.215 -1.946 -1.307

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36982.36981.49981.49983.22923.22923.20073.20073.20073.2007
Si22.36983.88453.20203.20201.49665.19551.49711.49714.16624.1662
Si32.36983.88453.20203.20205.19551.49664.16624.16621.49711.4971
H41.49983.20203.20202.43003.68803.68803.66954.40144.40143.6695
H51.49983.20203.20202.43003.68803.68804.40143.66953.66954.4014
H63.22921.49665.19553.68803.68806.37222.43472.43475.54295.5429
H73.22925.19551.49663.68803.68806.37225.54295.54292.43472.4347
H83.20071.49714.16623.66954.40142.43475.54292.43084.58823.8913
H93.20071.49714.16624.40143.66952.43475.54292.43083.89134.5882
H103.20074.16621.49714.40143.66955.54292.43474.58823.89132.4308
H113.20074.16621.49713.66954.40145.54292.43473.89134.58822.4308

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.259 S1 S2 H8 109.657
S1 S2 H9 109.657 S1 S3 H7 111.259
S1 S3 H10 109.657 S1 S3 H11 109.657
S2 S1 S3 110.089 S2 S1 H4 109.627
S2 S1 H5 109.627 S3 S1 H4 109.627
S3 S1 H5 109.627 H4 S1 H5 108.213
H6 S2 H8 108.834 H6 S2 H9 108.834
H7 S3 H10 108.834 H7 S3 H11 108.834
H8 S2 H9 108.549 H10 S3 H11 108.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability