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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-346.878908
Energy at 298.15K 
HF Energy-346.348164
Nuclear repulsion energy65.027531
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/6-311+G(3df,2p)
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' 3632 3424 27.61 121.14 0.06 0.12
2 A' 2291 2159 75.10 221.03 0.04 0.08
3 A' 2245 2117 175.63 124.44 0.27 0.42
4 A' 1592 1501 43.10 1.69 0.46 0.63
5 A' 1018 960 226.68 3.83 0.71 0.83
6 A' 963 907 102.23 6.83 0.73 0.84
7 A' 858 809 49.84 13.92 0.14 0.25
8 A' 719 678 46.97 5.89 0.58 0.73
9 A' 371 349 184.90 1.03 0.34 0.50
10 A" 3735 3521 38.44 44.55 0.75 0.86
11 A" 2295 2163 146.36 61.07 0.75 0.86
12 A" 1020 961 61.12 9.69 0.75 0.86
13 A" 919 866 67.98 1.41 0.75 0.86
14 A" 632 596 19.96 1.13 0.75 0.86
15 A" 176 166 7.43 0.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11232.2 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10588.6 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=FULL/6-311+G(3df,2p)
ABC
2.32274 0.42567 0.41086

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.017 -0.575 0.000
N2 -0.017 1.144 0.000
H3 1.317 -1.218 0.000
H4 -0.723 -1.023 1.213
H5 -0.723 -1.023 -1.213
H6 0.242 1.653 -0.827
H7 0.242 1.653 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71841.48031.47331.47332.39092.3909
N21.71842.71172.58172.58171.00551.0055
H31.48032.71172.38102.38103.17513.1751
H41.47332.58172.38102.42533.50122.8717
H51.47332.58172.38102.42532.87173.5012
H62.39091.00553.17513.50122.87171.6540
H72.39091.00553.17512.87173.50121.6540

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 120.469 Si1 N2 H7 120.469
N2 Si1 H3 115.740 N2 Si1 H4 107.725
N2 Si1 H5 107.725 H3 Si1 H4 107.439
H3 Si1 H5 107.439 H4 Si1 H5 110.782
H6 N2 H7 110.662
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability