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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-346.627491
Energy at 298.15K 
HF Energy-346.313848
Nuclear repulsion energy63.892244
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/aug-cc-pVDZ
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' 3568 3458 16.29 139.31 0.06 0.11
2 A' 2291 2220 76.36 232.19 0.05 0.10
3 A' 2246 2177 166.95 154.83 0.19 0.32
4 A' 1579 1530 29.98 1.65 0.55 0.71
5 A' 994 963 217.92 3.43 0.71 0.83
6 A' 949 920 103.06 5.79 0.73 0.84
7 A' 808 783 48.46 15.54 0.12 0.22
8 A' 709 687 60.72 6.61 0.43 0.60
9 A' 459 445 157.00 0.40 0.40 0.57
10 A" 3675 3562 23.06 48.27 0.75 0.86
11 A" 2299 2228 140.69 59.40 0.75 0.86
12 A" 997 966 62.38 8.36 0.75 0.86
13 A" 942 913 45.34 1.01 0.75 0.86
14 A" 633 613 32.87 1.27 0.75 0.86
15 A" 196 190 12.77 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11172.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 10827.9 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 MP2=FULL/aug-cc-pVDZ
ABC
2.25190 0.40785 0.39535

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.024 -0.589 0.000
N2 -0.024 1.177 0.000
H3 1.322 -1.234 0.000
H4 -0.743 -1.026 1.223
H5 -0.743 -1.026 -1.223
H6 0.334 1.646 -0.828
H7 0.334 1.646 0.828

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.76571.49271.48481.48482.41002.4100
N21.76572.76142.62032.62031.01631.0163
H31.49272.76142.40942.40943.15583.1558
H41.48482.62032.40942.44653.53632.9079
H51.48482.62032.40942.44652.90793.5363
H62.41001.01633.15583.53632.90791.6550
H72.41001.01633.15582.90793.53631.6550

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 117.503 Si1 N2 H7 117.503
N2 Si1 H3 115.621 N2 Si1 H4 107.116
N2 Si1 H5 107.116 H3 Si1 H4 108.033
H3 Si1 H5 108.033 H4 Si1 H5 110.939
H6 N2 H7 109.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability