return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-346.314448
Energy at 298.15K 
HF Energy-346.314448
Nuclear repulsion energy64.361988
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 HF/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' 3770 3433 19.98 113.88 0.08 0.15
2 A' 2310 2103 79.65 268.81 0.03 0.05
3 A' 2259 2057 207.73 109.79 0.31 0.47
4 A' 1704 1552 42.31 1.36 0.53 0.69
5 A' 1046 952 233.81 2.89 0.63 0.77
6 A' 1001 912 112.53 5.23 0.75 0.85
7 A' 843 768 61.76 11.24 0.16 0.27
8 A' 754 687 85.00 4.69 0.55 0.71
9 A' 453 412 185.35 0.24 0.32 0.49
10 A" 3864 3519 25.59 51.24 0.75 0.86
11 A" 2303 2097 178.03 56.67 0.75 0.86
12 A" 1046 952 86.83 6.63 0.75 0.86
13 A" 991 902 51.06 1.32 0.75 0.86
14 A" 665 605 34.92 1.03 0.75 0.86
15 A" 195 178 12.42 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11601.1 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 10563.9 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 HF/aug-cc-pVDZ
ABC
2.27753 0.41435 0.40130

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.583 0.000
N2 -0.021 1.165 0.000
H3 1.335 -1.208 0.000
H4 -0.733 -1.038 1.222
H5 -0.733 -1.038 -1.222
H6 0.288 1.648 -0.819
H7 0.288 1.648 0.819

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74771.49311.48571.48572.39682.3968
N21.74772.73302.61772.61771.00021.0002
H31.49312.73302.40812.40813.15063.1506
H41.48572.61772.40812.44373.52492.9018
H51.48572.61772.40812.44372.90183.5249
H62.39681.00023.15063.52492.90181.6387
H72.39681.00023.15062.90183.52491.6387

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 118.902 Si1 N2 H7 118.902
N2 Si1 H3 114.754 N2 Si1 H4 107.838
N2 Si1 H5 107.838 H3 Si1 H4 107.881
H3 Si1 H5 107.881 H4 Si1 H5 110.657
H6 N2 H7 110.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.764      
2 N -0.512      
3 H -0.094      
4 H -0.057      
5 H -0.057      
6 H -0.022      
7 H -0.022      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.863 0.753 0.000 1.145
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.114 2.138 0.000
y 2.138 -21.108 0.000
z 0.000 0.000 -20.904
Traceless
 xyz
x -3.109 2.138 0.000
y 2.138 1.401 0.000
z 0.000 0.000 1.707
Polar
3z2-r23.415
x2-y2-3.007
xy2.138
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.198 -0.079 0.000
y -0.079 5.650 0.000
z 0.000 0.000 5.190


<r2> (average value of r2) Å2
<r2> 44.430
(<r2>)1/2 6.666