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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: QCISD/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 QCISD/cc-pCVDZ
 hartrees
Energy at 0K-871.826547
Energy at 298.15K-871.834275
HF Energy-871.439078
Nuclear repulsion energy191.152184
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/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 2241 2241 126.88      
2 A1 2231 2231 18.33      
3 A1 2213 2213 72.81      
4 A1 964 964 78.91      
5 A1 941 941 2.28      
6 A1 904 904 194.99      
7 A1 572 572 7.08      
8 A1 389 389 0.58      
9 A1 98 98 1.52      
10 A2 2237 2237 0.00      
11 A2 955 955 0.00      
12 A2 715 715 0.00      
13 A2 426 426 0.00      
14 A2 85 85 0.00      
15 B1 2242 2242 227.30      
16 B1 2222 2222 21.65      
17 B1 959 959 79.99      
18 B1 602 602 9.82      
19 B1 319 319 21.65      
20 B1 99 99 0.03      
21 B2 2240 2240 75.91      
22 B2 2226 2226 95.27      
23 B2 956 956 37.16      
24 B2 891 891 329.74      
25 B2 729 729 288.76      
26 B2 469 469 7.82      
27 B2 442 442 19.20      

Unscaled Zero Point Vibrational Energy (zpe) 14682.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14682.7 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/cc-pCVDZ
ABC
0.30230 0.06530 0.05691

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.909
Si2 0.000 1.952 -0.427
Si3 0.000 -1.952 -0.427
H4 1.208 0.000 1.789
H5 -1.208 0.000 1.789
H6 0.000 3.181 0.420
H7 0.000 -3.181 0.420
H8 1.211 1.972 -1.299
H9 -1.211 1.972 -1.299
H10 -1.211 -1.972 -1.299
H11 1.211 -1.972 -1.299

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36552.36551.49481.49483.21813.21813.19813.19813.19813.1981
Si22.36553.90443.19093.19091.49185.20221.49221.49224.19794.1979
Si32.36553.90443.19093.19095.20221.49184.19794.19791.49221.4922
H41.49483.19093.19092.41643.66783.66783.66384.39034.39033.6638
H51.49483.19093.19092.41643.66783.66784.39033.66383.66384.3903
H63.21811.49185.20223.66783.66786.36142.42502.42505.56465.5646
H73.21815.20221.49183.66783.66786.36145.56465.56462.42502.4250
H83.19811.49224.19793.66384.39032.42505.56462.42164.62733.9431
H93.19811.49224.19794.39033.66382.42505.56462.42163.94314.6273
H103.19814.19791.49224.39033.66385.56462.42504.62733.94312.4216
H113.19814.19791.49223.66384.39035.56462.42503.94314.62732.4216

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.053 S1 S2 H8 109.920
S1 S2 H9 109.920 S1 S3 H7 111.053
S1 S3 H10 109.920 S1 S3 H11 109.920
S2 S1 S3 111.235 S2 S1 H4 109.423
S2 S1 H5 109.423 S3 S1 H4 109.423
S3 S1 H5 109.423 H4 S1 H5 107.848
H6 S2 H8 108.714 H6 S2 H9 108.714
H7 S3 H10 108.714 H7 S3 H11 108.714
H8 S2 H9 108.464 H10 S3 H11 108.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability