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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP3=FULL/daug-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 MP3=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-871.859269
Energy at 298.15K-871.866866
HF Energy-871.440386
Nuclear repulsion energy191.657486
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 MP3=FULL/daug-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 2257 2257 122.06      
2 A1 2242 2242 35.05      
3 A1 2224 2224 76.23      
4 A1 958 958 72.40      
5 A1 936 936 0.27      
6 A1 893 893 209.48      
7 A1 567 567 6.16      
8 A1 389 389 0.53      
9 A1 90 90 1.46      
10 A2 2250 2250 0.00      
11 A2 955 955 0.00      
12 A2 710 710 0.00      
13 A2 414 414 0.00      
14 A2 69 69 0.00      
15 B1 2257 2257 262.02      
16 B1 2237 2237 14.50      
17 B1 959 959 78.53      
18 B1 598 598 9.83      
19 B1 311 311 21.71      
20 B1 98 98 0.06      
21 B2 2255 2255 101.79      
22 B2 2238 2238 86.63      
23 B2 951 951 42.41      
24 B2 880 880 323.79      
25 B2 713 713 290.77      
26 B2 462 462 9.55      
27 B2 431 431 18.89      

Unscaled Zero Point Vibrational Energy (zpe) 14669.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14669.6 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 MP3=FULL/daug-cc-pVDZ
ABC
0.29440 0.06661 0.05761

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.929
Si2 0.000 1.932 -0.434
Si3 0.000 -1.932 -0.434
H4 1.211 0.000 1.801
H5 -1.211 0.000 1.801
H6 0.000 3.176 0.385
H7 0.000 -3.176 0.385
H8 1.209 1.928 -1.305
H9 -1.209 1.928 -1.305
H10 -1.209 -1.928 -1.305
H11 1.209 -1.928 -1.305

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.36502.36501.49221.49223.22233.22233.18903.18903.18903.1890
Si22.36503.86443.19333.19331.48925.17341.49001.49004.13784.1378
Si32.36503.86443.19333.19335.17341.48924.13784.13781.49001.4900
H41.49223.19333.19332.42233.68233.68233.65534.38424.38423.6553
H51.49223.19333.19332.42233.68233.68234.38423.65533.65534.3842
H63.22231.48925.17343.68233.68236.35182.42352.42355.51055.5105
H73.22235.17341.48923.68233.68236.35185.51055.51052.42352.4235
H83.18901.49004.13783.65534.38422.42355.51052.41894.55193.8560
H93.18901.49004.13784.38423.65532.42355.51052.41893.85604.5519
H103.18904.13781.49004.38423.65535.51052.42354.55193.85602.4189
H113.18904.13781.49003.65534.38425.51052.42353.85604.55192.4189

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.421 S1 S2 H8 109.538
S1 S2 H9 109.538 S1 S3 H7 111.421
S1 S3 H10 109.538 S1 S3 H11 109.538
S2 S1 S3 109.575 S2 S1 H4 109.684
S2 S1 H5 109.684 S3 S1 H4 109.684
S3 S1 H5 109.684 H4 S1 H5 108.513
H6 S2 H8 108.879 H6 S2 H9 108.879
H7 S3 H10 108.879 H7 S3 H11 108.879
H8 S2 H9 108.531 H10 S3 H11 108.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability