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All results from a given calculation for CH2CHO (Vinyloxy radical)

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-151.088683
Energy at 298.15K 
HF Energy-151.088683
Nuclear repulsion energy61.158476
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/STO-3G
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' 3440 3182 0.09      
2 A' 3268 3024 6.12      
3 A' 3063 2834 32.26      
4 A' 1540 1425 0.98      
5 A' 1463 1353 0.67      
6 A' 1307 1209 7.16      
7 A' 1083 1002 2.71      
8 A' 988 914 0.41      
9 A' 471 436 3.88      
10 A" 909 841 0.96      
11 A" 641 593 20.37      
12 A" 414i 383i 46.54      

Unscaled Zero Point Vibrational Energy (zpe) 8879.3 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 8215.1 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/STO-3G
ABC
2.13756 0.35158 0.30192

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
H2 0.280 1.532 0.000
C3 1.116 -0.482 0.000
O4 -1.262 0.056 0.000
H5 2.162 -0.117 0.000
H6 0.954 -1.577 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 O4 H5 H6
C11.13361.44371.31702.23072.2253
H21.13362.18062.13462.50203.1810
C31.44372.18062.43801.10701.1068
O41.31702.13462.43803.42762.7523
H52.23072.50201.10703.42761.8942
H62.22533.18101.10682.75231.8942

picture of Vinyloxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 121.418 C1 C3 H6 120.924
H2 C1 C3 115.043 H2 C1 O4 120.980
C3 C1 O4 123.977 H5 C3 H6 117.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.027      
2 H 0.056      
3 C -0.118      
4 O -0.136      
5 H 0.084      
6 H 0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.650 -0.031 0.000 1.650
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.907 -0.142 0.000
y -0.142 -15.323 0.000
z 0.000 0.000 -16.336
Traceless
 xyz
x -1.078 -0.142 0.000
y -0.142 1.299 0.000
z 0.000 0.000 -0.221
Polar
3z2-r2-0.441
x2-y2-1.585
xy-0.142
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.194 -0.302 0.000
y -0.302 2.090 0.000
z 0.000 0.000 0.728


<r2> (average value of r2) Å2
<r2> 43.377
(<r2>)1/2 6.586