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: B97D3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/TZVP
 hartrees
Energy at 0K-347.254363
Energy at 298.15K 
HF Energy-347.254363
Nuclear repulsion energy64.010520
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 B97D3/TZVP
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' 3509 3459 11.34 131.07 0.11 0.20
2 A' 2174 2143 85.90 206.91 0.07 0.14
3 A' 2107 2077 198.76 162.60 0.26 0.42
4 A' 1573 1550 36.71 3.44 0.74 0.85
5 A' 966 952 215.68 16.15 0.75 0.86
6 A' 902 889 91.97 19.33 0.72 0.84
7 A' 802 791 38.65 11.24 0.33 0.50
8 A' 680 670 57.20 23.88 0.55 0.71
9 A' 422 416 200.58 2.00 0.04 0.08
10 A" 3602 3550 14.26 67.91 0.75 0.86
11 A" 2182 2150 153.52 85.14 0.75 0.86
12 A" 961 947 58.71 23.77 0.75 0.86
13 A" 923 910 55.48 5.61 0.75 0.86
14 A" 621 612 30.65 3.94 0.75 0.86
15 A" 178 176 14.79 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10801.2 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 10645.7 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 B97D3/TZVP
ABC
2.24987 0.41092 0.39763

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.584 0.000
N2 -0.021 1.169 0.000
H3 1.330 -1.248 0.000
H4 -0.742 -1.034 1.229
H5 -0.742 -1.034 -1.229
H6 0.297 1.654 -0.830
H7 0.297 1.654 0.830

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75361.50501.49411.49412.40842.4084
N21.75362.76942.62422.62421.01211.0121
H31.50502.76942.41792.41793.19083.1908
H41.49412.62422.41792.45803.54192.9097
H51.49412.62422.41792.45802.90973.5419
H62.40841.01213.19083.54192.90971.6594
H72.40841.01213.19082.90973.54191.6594

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 118.626 Si1 N2 H7 118.626
N2 Si1 H3 116.191 N2 Si1 H4 107.531
N2 Si1 H5 107.531 H3 Si1 H4 107.452
H3 Si1 H5 107.452 H4 Si1 H5 110.682
H6 N2 H7 110.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.486      
2 N -0.624      
3 H -0.114      
4 H -0.097      
5 H -0.097      
6 H 0.224      
7 H 0.224      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.915 0.908 0.000 1.289
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.909 2.286 0.000
y 2.286 -20.605 0.000
z 0.000 0.000 -20.631
Traceless
 xyz
x -3.291 2.286 0.000
y 2.286 1.665 0.000
z 0.000 0.000 1.626
Polar
3z2-r23.252
x2-y2-3.304
xy2.286
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.843 -0.143 0.000
y -0.143 5.373 0.000
z 0.000 0.000 5.032


<r2> (average value of r2) Å2
<r2> 44.537
(<r2>)1/2 6.674