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All results from a given calculation for Si3H8 (trisilane)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-872.911141
Energy at 298.15K 
HF Energy-872.767734
Nuclear repulsion energy192.303679
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(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 2243 2243 136.83      
2 A1 2232 2232 10.49      
3 A1 2213 2213 65.83      
4 A1 969 969 74.79      
5 A1 943 943 2.76      
6 A1 907 907 191.13      
7 A1 574 574 6.30      
8 A1 387 387 0.54      
9 A1 98 98 1.39      
10 A2 2241 2241 0.00      
11 A2 960 960 0.00      
12 A2 720 720 0.00      
13 A2 424 424 0.00      
14 A2 89 89 0.00      
15 B1 2245 2245 222.47      
16 B1 2223 2223 23.34      
17 B1 964 964 77.41      
18 B1 605 605 9.45      
19 B1 318 318 19.89      
20 B1 104 104 0.04      
21 B2 2241 2241 63.26      
22 B2 2228 2228 103.61      
23 B2 961 961 37.00      
24 B2 894 894 326.35      
25 B2 732 732 291.17      
26 B2 466 466 7.23      
27 B2 440 440 16.57      

Unscaled Zero Point Vibrational Energy (zpe) 14710.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14710.9 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 B2PLYP=FULL/cc-pV(D+d)Z
ABC
0.30755 0.06603 0.05762

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.899
Si2 0.000 1.941 -0.422
Si3 0.000 -1.941 -0.422
H4 1.204 0.000 1.776
H5 -1.204 0.000 1.776
H6 0.000 3.162 0.426
H7 0.000 -3.162 0.426
H8 1.207 1.964 -1.291
H9 -1.207 1.964 -1.291
H10 -1.207 -1.964 -1.291
H11 1.207 -1.964 -1.291

Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si12.34802.34801.49001.49003.19713.19713.17973.17973.17973.1797
Si22.34803.88213.17033.17031.48695.17311.48711.48714.17904.1790
Si32.34803.88213.17033.17035.17311.48694.17904.17901.48711.4871
H41.49003.17033.17032.40893.64293.64293.64204.36794.36793.6420
H51.49003.17033.17032.40893.64293.64294.36793.64203.64204.3679
H63.19711.48695.17313.64293.64296.32402.41642.41645.53955.5395
H73.19715.17311.48693.64293.64296.32405.53955.53952.41642.4164
H83.17971.48714.17903.64204.36792.41645.53952.41374.61123.9290
H93.17971.48714.17904.36793.64202.41645.53952.41373.92904.6112
H103.17974.17901.48714.36793.64205.53952.41644.61123.92902.4137
H113.17974.17901.48713.64204.36795.53952.41643.92904.61122.4137

picture of trisilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H6 110.958 S1 S2 H8 109.977
S1 S2 H9 109.977 S1 S3 H7 110.958
S1 S3 H10 109.977 S1 S3 H11 109.977
S2 S1 S3 111.518 S2 S1 H4 109.344
S2 S1 H5 109.344 S3 S1 H4 109.344
S3 S1 H5 109.344 H4 S1 H5 107.872
H6 S2 H8 108.686 H6 S2 H9 108.686
H7 S3 H10 108.686 H7 S3 H11 108.686
H8 S2 H9 108.501 H10 S3 H11 108.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability