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All results from a given calculation for SiH3NH2 (Silane, amino)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-16.608172
Energy at 298.15K 
HF Energy-16.353306
Nuclear repulsion energy22.196968
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/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3564 3396 13.78 114.30 0.11 0.21
2 A' 2252 2146 97.07 185.00 0.11 0.19
3 A' 2203 2099 203.88 171.89 0.22 0.36
4 A' 1658 1580 51.11 3.59 0.62 0.77
5 A' 998 951 240.56 17.67 0.75 0.86
6 A' 935 891 107.98 19.61 0.73 0.84
7 A' 823 784 34.44 10.24 0.32 0.48
8 A' 713 679 86.46 21.84 0.49 0.65
9 A' 503 479 222.50 1.74 0.22 0.36
10 A" 3671 3498 15.66 62.00 0.75 0.86
11 A" 2267 2160 174.03 87.38 0.75 0.86
12 A" 991 944 88.87 20.80 0.75 0.86
13 A" 966 920 38.68 7.34 0.75 0.86
14 A" 637 607 38.86 3.71 0.75 0.86
15 A" 195 186 20.44 0.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11187.7 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 10659.6 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/CEP-121G*
ABC
2.22907 0.41252 0.39937

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.024 -0.583 0.000
N2 -0.024 1.170 0.000
H3 1.325 -1.250 0.000
H4 -0.746 -1.025 1.233
H5 -0.746 -1.025 -1.233
H6 0.335 1.633 -0.831
H7 0.335 1.633 0.831

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75251.50521.49571.49572.39302.3930
N21.75252.77092.61902.61901.01641.0164
H31.50522.77092.42072.42073.15983.1598
H41.49572.61902.42072.46553.53422.8972
H51.49572.61902.42072.46552.89723.5342
H62.39301.01643.15983.53422.89721.6615
H72.39301.01643.15982.89723.53421.6615

picture of Silane, amino state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 N2 H6 117.092 Si1 N2 H7 117.092
N2 Si1 H3 116.343 N2 Si1 H4 107.208
N2 Si1 H5 107.208 H3 Si1 H4 107.545
H3 Si1 H5 107.545 H4 Si1 H5 111.016
H6 N2 H7 109.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability