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 CH2SiH2 (silaethylene)

using model chemistry: BLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-329.899953
Energy at 298.15K-329.903100
HF Energy-329.899953
Nuclear repulsion energy50.846394
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 BLYP/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3083 3067 1.55      
2 A1 2204 2192 39.41      
3 A1 1364 1357 6.32      
4 A1 957 952 37.45      
5 A1 908 904 15.70      
6 A2 707 703 0.00      
7 B1 747 743 57.59      
8 B1 390 388 17.97      
9 B2 3171 3155 0.84      
10 B2 2232 2220 117.06      
11 B2 822 818 72.53      
12 B2 470 468 4.78      

Unscaled Zero Point Vibrational Energy (zpe) 8527.8 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 8482.6 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 BLYP/6-31+G**
ABC
3.44386 0.48205 0.42286

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.169
Si2 0.000 0.000 0.558
H3 0.000 0.925 -1.752
H4 0.000 -0.925 -1.752
H5 0.000 1.254 1.355
H6 0.000 -1.254 1.355

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72661.09321.09322.81852.8185
Si21.72662.48772.48771.48631.4863
H31.09322.48771.84963.12443.7949
H41.09322.48771.84963.79493.1244
H52.81851.48633.12443.79492.5086
H62.81851.48633.79493.12442.5086

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.448 C1 Si2 H6 122.448
Si2 C1 H3 122.222 Si2 C1 H4 122.222
H3 C1 H4 115.556 H5 Si2 H6 115.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.580      
2 Si 0.382      
3 H 0.156      
4 H 0.156      
5 H -0.057      
6 H -0.057      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.611 0.611
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.564 0.000 0.000
y 0.000 -20.874 0.000
z 0.000 0.000 -20.635
Traceless
 xyz
x -2.810 0.000 0.000
y 0.000 1.226 0.000
z 0.000 0.000 1.584
Polar
3z2-r23.168
x2-y2-2.690
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.111 0.000 0.000
y 0.000 4.991 0.000
z 0.000 0.000 9.129


<r2> (average value of r2) Å2
<r2> 40.767
(<r2>)1/2 6.385