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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: CCD/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pV(D+d)Z
 hartrees
Energy at 0K-871.836540
Energy at 298.15K 
HF Energy-871.453875
Nuclear repulsion energy191.678103
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 CCD/cc-pV(D+d)Z
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 2259 2259 127.20      
2 A1 2249 2249 17.04      
3 A1 2231 2231 72.97      
4 A1 974 974 81.88      
5 A1 951 951 6.33      
6 A1 916 916 205.47      
7 A1 577 577 7.67      
8 A1 391 391 0.62      
9 A1 99 99 1.62      
10 A2 2256 2256 0.00      
11 A2 965 965 0.00      
12 A2 721 721 0.00      
13 A2 428 428 0.00      
14 A2 87 87 0.00      
15 B1 2260 2260 224.85      
16 B1 2241 2241 22.11      
17 B1 969 969 86.49      
18 B1 608 608 10.28      
19 B1 320 320 23.40      
20 B1 102 102 0.04      
21 B2 2258 2258 73.95      
22 B2 2244 2244 97.33      
23 B2 966 966 39.03      
24 B2 904 904 350.45      
25 B2 738 738 297.07      
26 B2 471 471 8.59      
27 B2 445 445 20.20      

Unscaled Zero Point Vibrational Energy (zpe) 14814.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14814.5 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 CCD/cc-pV(D+d)Z
ABC
0.30426 0.06560 0.05718

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.906
Si2 0.000 1.948 -0.426
Si3 0.000 -1.948 -0.426
H4 1.204 0.000 1.783
H5 -1.204 0.000 1.783
H6 0.000 3.171 0.419
H7 0.000 -3.171 0.419
H8 1.206 1.968 -1.294
H9 -1.206 1.968 -1.294
H10 -1.206 -1.968 -1.294
H11 1.206 -1.968 -1.294

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35982.35981.48931.48933.20843.20843.18873.18873.18873.1887
Si22.35983.89603.18153.18151.48625.18831.48661.48664.18824.1882
Si32.35983.89603.18153.18155.18831.48624.18824.18821.48661.4866
H41.48933.18153.18152.40803.65613.65613.65234.37594.37593.6523
H51.48933.18153.18152.40803.65613.65614.37593.65233.65234.3759
H63.20841.48625.18833.65613.65616.34232.41602.41605.54935.5493
H73.20845.18831.48623.65613.65616.34235.54935.54932.41602.4160
H83.18871.48664.18823.65234.37592.41605.54932.41274.61593.9351
H93.18871.48664.18824.37593.65232.41605.54932.41273.93514.6159
H103.18874.18821.48664.37593.65235.54932.41604.61593.93512.4127
H113.18874.18821.48663.65234.37595.54932.41603.93514.61592.4127

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.026 S1 S2 H8 109.913
S1 S2 H9 109.913 S1 S3 H7 111.026
S1 S3 H10 109.913 S1 S3 H11 109.913
S2 S1 S3 111.279 S2 S1 H4 109.403
S2 S1 H5 109.403 S3 S1 H4 109.403
S3 S1 H5 109.403 H4 S1 H5 107.882
H6 S2 H8 108.725 H6 S2 H9 108.725
H7 S3 H10 108.725 H7 S3 H11 108.725
H8 S2 H9 108.484 H10 S3 H11 108.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability