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

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-346.666315
Energy at 298.15K 
HF Energy-346.308965
Nuclear repulsion energy64.811802
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 QCISD/6-31G(2df,p)
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' 3628 3438 22.08      
2 A' 2284 2164 67.41      
3 A' 2239 2121 159.82      
4 A' 1628 1542 34.96      
5 A' 1023 969 219.06      
6 A' 960 910 99.87      
7 A' 853 808 27.87      
8 A' 724 686 67.32      
9 A' 446 423 193.53      
10 A" 3722 3526 23.45      
11 A" 2288 2167 132.54      
12 A" 1019 966 63.48      
13 A" 947 898 54.44      
14 A" 646 612 29.42      
15 A" 201 191 13.51      

Unscaled Zero Point Vibrational Energy (zpe) 11303.1 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 10708.6 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 QCISD/6-31G(2df,p)
ABC
2.29491 0.42275 0.40900

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.022 -0.575 0.000
N2 -0.022 1.152 0.000
H3 1.310 -1.233 0.000
H4 -0.735 -1.023 1.215
H5 -0.735 -1.023 -1.215
H6 0.307 1.631 -0.824
H7 0.307 1.631 0.824

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72741.48581.47831.47832.37782.3778
N21.72742.73222.59192.59191.00841.0084
H31.48582.73222.38842.38843.14463.1446
H41.47832.59192.38842.42913.50562.8783
H51.47832.59192.38842.42912.87833.5056
H62.37781.00843.14463.50562.87831.6487
H72.37781.00843.14462.87833.50561.6487

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 118.335 Si1 N2 H7 118.335
N2 Si1 H3 116.292 N2 Si1 H4 107.651
N2 Si1 H5 107.651 H3 Si1 H4 107.369
H3 Si1 H5 107.369 H4 Si1 H5 110.485
H6 N2 H7 109.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability