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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-873.034557
Energy at 298.15K-873.042305
HF Energy-872.806108
Nuclear repulsion energy193.101093
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 B2PLYP=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 2249 2249 137.49      
2 A1 2241 2241 17.06      
3 A1 2219 2219 65.32      
4 A1 974 974 74.49      
5 A1 948 948 1.47      
6 A1 910 910 194.29      
7 A1 576 576 6.20      
8 A1 390 390 0.55      
9 A1 97 97 1.38      
10 A2 2245 2245 0.00      
11 A2 966 966 0.00      
12 A2 720 720 0.00      
13 A2 424 424 0.00      
14 A2 94 94 0.00      
15 B1 2251 2251 232.93      
16 B1 2227 2227 24.68      
17 B1 970 970 77.33      
18 B1 605 605 9.54      
19 B1 321 321 20.14      
20 B1 111 111 0.05      
21 B2 2247 2247 79.05      
22 B2 2237 2237 93.54      
23 B2 966 966 37.78      
24 B2 897 897 329.76      
25 B2 731 731 291.38      
26 B2 468 468 8.17      
27 B2 440 440 16.98      

Unscaled Zero Point Vibrational Energy (zpe) 14761.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14761.8 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 B2PLYP=FULL/cc-pV(T+d)Z
ABC
0.30845 0.06667 0.05810

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.900
Si2 0.000 1.932 -0.422
Si3 0.000 -1.932 -0.422
H4 1.197 0.000 1.772
H5 -1.197 0.000 1.772
H6 0.000 3.150 0.415
H7 0.000 -3.150 0.415
H8 1.199 1.952 -1.286
H9 -1.199 1.952 -1.286
H10 -1.199 -1.952 -1.286
H11 1.199 -1.952 -1.286

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34102.34101.48101.48103.18703.18703.16633.16633.16633.1663
Si22.34103.86373.15893.15891.47785.15011.47811.47814.15534.1553
Si32.34103.86373.15893.15895.15011.47784.15534.15531.47811.4781
H41.48103.15893.15892.39443.63263.63263.62734.34754.34753.6273
H51.48103.15893.15892.39443.63263.63264.34753.62733.62734.3475
H63.18701.47785.15013.63263.63266.29962.40122.40125.50965.5096
H73.18705.15011.47783.63263.63266.29965.50965.50962.40122.4012
H83.16631.47814.15533.62734.34752.40125.50962.39874.58163.9035
H93.16631.47814.15534.34753.62732.40125.50962.39873.90354.5816
H103.16634.15531.47814.34753.62735.50962.40124.58163.90352.3987
H113.16634.15531.47813.62734.34755.50962.40123.90354.58162.3987

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 111.116 S1 S2 H8 109.943
S1 S2 H9 109.943 S1 S3 H7 111.116
S1 S3 H10 109.943 S1 S3 H11 109.943
S2 S1 S3 111.225 S2 S1 H4 109.418
S2 S1 H5 109.418 S3 S1 H4 109.418
S3 S1 H5 109.418 H4 S1 H5 107.878
H6 S2 H8 108.653 H6 S2 H9 108.653
H7 S3 H10 108.653 H7 S3 H11 108.653
H8 S2 H9 108.475 H10 S3 H11 108.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability