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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-871.958985
Energy at 298.15K-871.966636
HF Energy-871.483289
Nuclear repulsion energy192.456156
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 MP4/aug-cc-pVTZ
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 2244 2184        
2 A1 2231 2172        
3 A1 2213 2154        
4 A1 959 933        
5 A1 934 908        
6 A1 894 870        
7 A1 567 552        
8 A1 393 382        
9 A1 93 90        
10 A2 2239 2179        
11 A2 951 926        
12 A2 708 689        
13 A2 417 406        
14 A2 85 83        
15 B1 2244 2184        
16 B1 2223 2163        
17 B1 955 929        
18 B1 597 581        
19 B1 314 306        
20 B1 105 102        
21 B2 2243 2183        
22 B2 2228 2168        
23 B2 952 926        
24 B2 882 859        
25 B2 716 697        
26 B2 468 456        
27 B2 432 420        

Unscaled Zero Point Vibrational Energy (zpe) 14643.3 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 14250.9 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 MP4/aug-cc-pVTZ
ABC
0.30076 0.06683 0.05799

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.915
Si2 0.000 1.929 -0.429
Si3 0.000 -1.929 -0.429
H4 1.205 0.000 1.790
H5 -1.205 0.000 1.790
H6 0.000 3.163 0.398
H7 0.000 -3.163 0.398
H8 1.206 1.935 -1.296
H9 -1.206 1.935 -1.296
H10 -1.206 -1.935 -1.296
H11 1.206 -1.935 -1.296

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.35102.35101.48861.48863.20473.20473.17643.17643.17643.1764
Si22.35103.85803.17713.17711.48525.15851.48591.48594.13964.1396
Si32.35103.85803.17713.17715.15851.48524.13964.13961.48591.4859
H41.48863.17713.17712.40923.65933.65933.64254.36804.36803.6425
H51.48863.17713.17712.40923.65933.65934.36803.64253.64254.3680
H63.20471.48525.15853.65933.65936.32552.41552.41555.50555.5055
H73.20475.15851.48523.65933.65936.32555.50555.50552.41552.4155
H83.17641.48594.13963.64254.36802.41555.50552.41234.55983.8695
H93.17641.48594.13964.36803.64252.41555.50552.41233.86954.5598
H103.17644.13961.48594.36803.64255.50552.41554.55983.86952.4123
H113.17644.13961.48593.64254.36805.50552.41553.86954.55982.4123

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.305 S1 S2 H8 109.693
S1 S2 H9 109.693 S1 S3 H7 111.305
S1 S3 H10 109.693 S1 S3 H11 109.693
S2 S1 S3 110.272 S2 S1 H4 109.623
S2 S1 H5 109.623 S3 S1 H4 109.623
S3 S1 H5 109.623 H4 S1 H5 108.041
H6 S2 H8 108.780 H6 S2 H9 108.780
H7 S3 H10 108.780 H7 S3 H11 108.780
H8 S2 H9 108.534 H10 S3 H11 108.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability