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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-346.719873
Energy at 298.15K 
HF Energy-346.319509
Nuclear repulsion energy64.809433
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/6-311G*
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' 3652 3459 25.53 101.33 0.14 0.24
2 A' 2280 2159 81.29 201.62 0.06 0.10
3 A' 2228 2110 216.75 128.15 0.36 0.53
4 A' 1680 1591 59.71 2.92 0.64 0.78
5 A' 1044 989 303.32 22.38 0.75 0.86
6 A' 955 905 128.84 25.34 0.74 0.85
7 A' 872 826 33.89 10.87 0.39 0.56
8 A' 733 694 59.19 22.97 0.62 0.77
9 A' 362 343 276.06 1.33 0.04 0.07
10 A" 3755 3556 26.71 58.78 0.75 0.86
11 A" 2280 2160 172.44 82.84 0.75 0.86
12 A" 1027 973 87.28 29.73 0.75 0.86
13 A" 961 910 92.23 5.02 0.75 0.86
14 A" 656 621 29.23 4.67 0.75 0.86
15 A" 142 134 7.78 1.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11313.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 10715.2 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/6-311G*
ABC
2.31964 0.42257 0.40738

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.013 -0.576 0.000
N2 -0.013 1.146 0.000
H3 1.320 -1.239 0.000
H4 -0.724 -1.030 1.217
H5 -0.724 -1.030 -1.217
H6 0.198 1.671 -0.832
H7 0.198 1.671 0.832

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72221.48841.48081.48082.40552.4055
N21.72222.73192.59292.59291.00581.0058
H31.48842.73192.38822.38823.22773.2277
H41.48082.59292.38822.43313.51332.8804
H51.48082.59292.38822.43312.88043.5133
H62.40551.00583.22773.51332.88041.6633
H72.40551.00583.22772.88043.51331.6633

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 121.469 Si1 N2 H7 121.469
N2 Si1 H3 116.434 N2 Si1 H4 107.860
N2 Si1 H5 107.860 H3 Si1 H4 107.088
H3 Si1 H5 107.088 H4 Si1 H5 110.480
H6 N2 H7 111.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability