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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: MP2=FULL/cc-pV(T+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 MP2=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-872.207994
Energy at 298.15K-872.215793
HF Energy-871.488919
Nuclear repulsion energy194.700055
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 MP2=FULL/cc-pV(T+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 2292 2173 117.62      
2 A1 2281 2162 26.50      
3 A1 2264 2146 67.28      
4 A1 990 939 77.47      
5 A1 961 912 0.01      
6 A1 919 871 211.10      
7 A1 582 552 5.67      
8 A1 408 387 0.53      
9 A1 93 88 1.41      
10 A2 2287 2168 0.00      
11 A2 983 932 0.00      
12 A2 725 688 0.00      
13 A2 420 398 0.00      
14 A2 96 91 0.00      
15 B1 2293 2174 233.89      
16 B1 2273 2155 15.13      
17 B1 988 936 80.94      
18 B1 610 578 9.64      
19 B1 318 302 21.44      
20 B1 117 111 0.11      
21 B2 2290 2172 96.11      
22 B2 2277 2158 79.22      
23 B2 983 932 42.27      
24 B2 904 857 338.87      
25 B2 727 689 264.37      
26 B2 480 455 7.47      
27 B2 438 415 23.59      

Unscaled Zero Point Vibrational Energy (zpe) 14998.6 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 14220.2 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 MP2=FULL/cc-pV(T+d)Z
ABC
0.30101 0.06920 0.05971

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.920
Si2 0.000 1.895 -0.429
Si3 0.000 -1.895 -0.429
H4 1.197 0.000 1.782
H5 -1.197 0.000 1.782
H6 0.000 3.132 0.370
H7 0.000 -3.132 0.370
H8 1.196 1.885 -1.289
H9 -1.196 1.885 -1.289
H10 -1.196 -1.885 -1.289
H11 1.196 -1.885 -1.289

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.32592.32591.47541.47543.17943.17943.14043.14043.14043.1404
Si22.32593.78953.14873.14871.47265.08951.47311.47314.05634.0563
Si32.32593.78953.14873.14875.08951.47264.05634.05631.47311.4731
H41.47543.14873.14872.39363.63793.63793.60394.32594.32593.6039
H51.47543.14873.14872.39363.63793.63794.32593.60393.60394.3259
H63.17941.47265.08953.63793.63796.26312.39562.39565.41725.4172
H73.17945.08951.47263.63793.63796.26315.41725.41722.39562.3956
H83.14041.47314.05633.60394.32592.39565.41722.39194.46413.7692
H93.14041.47314.05634.32593.60392.39565.41722.39193.76924.4641
H103.14044.05631.47314.32593.60395.41722.39564.46413.76922.3919
H113.14044.05631.47313.60394.32595.41722.39563.76924.46412.3919

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.678 S1 S2 H8 109.452
S1 S2 H9 109.452 S1 S3 H7 111.678
S1 S3 H10 109.452 S1 S3 H11 109.452
S2 S1 S3 109.101 S2 S1 H4 109.826
S2 S1 H5 109.826 S3 S1 H4 109.826
S3 S1 H5 109.826 H4 S1 H5 108.423
H6 S2 H8 108.826 H6 S2 H9 108.826
H7 S3 H10 108.826 H7 S3 H11 108.826
H8 S2 H9 108.550 H10 S3 H11 108.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability