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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-346.740788
Energy at 298.15K 
HF Energy-346.350831
Nuclear repulsion energy64.620148
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/aug-cc-pVTZ
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' 3598 3463 17.94      
2 A' 2255 2170 74.02      
3 A' 2209 2126 171.88      
4 A' 1614 1553 35.53      
5 A' 998 961 213.62      
6 A' 946 910 98.70      
7 A' 844 812 43.96      
8 A' 712 685 56.59      
9 A' 418 402 171.99      
10 A" 3688 3549 23.15      
11 A" 2259 2174 143.68      
12 A" 998 961 64.28      
13 A" 932 897 49.02      
14 A" 634 610 28.47      
15 A" 183 176 10.20      

Unscaled Zero Point Vibrational Energy (zpe) 11143.4 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 10724.4 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/aug-cc-pVTZ
ABC
2.28746 0.41964 0.40584

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.020 -0.578 0.000
N2 -0.020 1.155 0.000
H3 1.323 -1.221 0.000
H4 -0.732 -1.030 1.219
H5 -0.732 -1.030 -1.219
H6 0.285 1.646 -0.825
H7 0.285 1.646 0.825

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73361.48961.48221.48222.39192.3919
N21.73362.73002.60162.60161.00721.0072
H31.48962.73002.39742.39743.15903.1590
H41.48222.60162.39742.43853.51762.8897
H51.48222.60162.39742.43852.88973.5176
H62.39191.00723.15903.51762.88971.6498
H72.39191.00723.15902.88973.51761.6498

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 119.158 Si1 N2 H7 119.158
N2 Si1 H3 115.560 N2 Si1 H4 107.743
N2 Si1 H5 107.743 H3 Si1 H4 107.555
H3 Si1 H5 107.555 H4 Si1 H5 110.689
H6 N2 H7 109.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability