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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-871.766902
Energy at 298.15K-871.774705
HF Energy-871.436728
Nuclear repulsion energy191.247842
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 CID/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 2286 2112 145.80      
2 A1 2279 2106 26.06      
3 A1 2260 2088 81.39      
4 A1 992 916 87.03      
5 A1 969 895 6.09      
6 A1 932 861 217.04      
7 A1 588 543 8.08      
8 A1 393 363 0.60      
9 A1 101 93 1.67      
10 A2 2282 2109 0.00      
11 A2 982 908 0.00      
12 A2 735 679 0.00      
13 A2 435 402 0.00      
14 A2 86 80 0.00      
15 B1 2287 2113 267.88      
16 B1 2268 2095 21.72      
17 B1 986 911 92.01      
18 B1 620 572 10.71      
19 B1 326 301 24.43      
20 B1 101 93 0.04      
21 B2 2285 2111 91.68      
22 B2 2274 2101 103.81      
23 B2 983 908 40.95      
24 B2 920 850 359.89      
25 B2 752 695 314.55      
26 B2 476 439 10.47      
27 B2 452 417 19.29      

Unscaled Zero Point Vibrational Energy (zpe) 15022.9 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 13881.1 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 CID/cc-pVDZ
ABC
0.30350 0.06519 0.05686

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.907
Si2 0.000 1.954 -0.426
Si3 0.000 -1.954 -0.426
H4 1.206 0.000 1.784
H5 -1.206 0.000 1.784
H6 0.000 3.176 0.422
H7 0.000 -3.176 0.422
H8 1.208 1.975 -1.295
H9 -1.208 1.975 -1.295
H10 -1.208 -1.975 -1.295
H11 1.208 -1.975 -1.295

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36612.36611.49041.49043.21273.21273.19513.19513.19513.1951
Si22.36613.90873.18703.18701.48755.19991.48791.48794.20134.2013
Si32.36613.90873.18703.18705.19991.48754.20134.20131.48791.4879
H41.49043.18703.18702.41123.65963.65963.65754.38204.38203.6575
H51.49043.18703.18702.41123.65963.65964.38203.65753.65754.3820
H63.21271.48755.19993.65963.65966.35172.41892.41895.56215.5621
H73.21275.19991.48753.65963.65966.35175.56215.56212.41892.4189
H83.19511.48794.20133.65754.38202.41895.56212.41584.62973.9494
H93.19511.48794.20134.38203.65752.41895.56212.41583.94944.6297
H103.19514.20131.48794.38203.65755.56212.41894.62973.94942.4158
H113.19514.20131.48793.65754.38205.56212.41893.94944.62972.4158

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.894 S1 S2 H8 109.900
S1 S2 H9 109.900 S1 S3 H7 110.894
S1 S3 H10 109.900 S1 S3 H11 109.900
S2 S1 S3 111.377 S2 S1 H4 109.354
S2 S1 H5 109.354 S3 S1 H4 109.354
S3 S1 H5 109.354 H4 S1 H5 107.981
H6 S2 H8 108.777 H6 S2 H9 108.777
H7 S3 H10 108.777 H7 S3 H11 108.777
H8 S2 H9 108.543 H10 S3 H11 108.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability