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All results from a given calculation for SiH2D2 (silane-d2)

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-291.726114
Energy at 298.15K-291.726301
HF Energy-291.686316
Nuclear repulsion energy21.358721
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/6-31+G**
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 2296 2183 78.83      
2 A1 1641 1561 42.38      
3 A1 974 926 74.11      
4 A1 701 667 49.52      
5 A2 866 823 0.00      
6 B1 1662 1581 88.78      
7 B1 890 847 140.55      
8 B2 2300 2187 154.11      
9 B2 768 730 106.24      

Unscaled Zero Point Vibrational Energy (zpe) 6048.2 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5751.8 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/6-31+G**
ABC
2.32382 1.91403 1.65481

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.000
H2 0.000 1.207 0.854
H3 0.000 -1.207 0.854
H4 -1.207 0.000 -0.854
H5 1.207 0.000 -0.854

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47851.47851.47851.4785
H21.47852.41432.41432.4143
H31.47852.41432.41432.4143
H41.47852.41432.41432.4143
H51.47852.41432.41432.4143

picture of silane-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.471 H2 Si1 D4 109.471
H2 Si1 D5 109.471 H3 Si1 D4 109.471
H3 Si1 D5 109.471 D4 Si1 D5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability