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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: BLYP/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-22.751615
Energy at 298.15K-22.753048
HF Energy-22.751615
Nuclear repulsion energy17.502849
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/CEP-121G*
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 2786 2770 81.73      
2 A1 1717 1708 94.86      
3 A1 1496 1488 11.54      
4 B1 1152 1146 3.91      
5 B2 2837 2821 207.25      
6 B2 1228 1221 9.49      

Unscaled Zero Point Vibrational Energy (zpe) 5607.7 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5576.8 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/CEP-121G*
ABC
9.28530 1.25133 1.10272

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.688
C2 0.000 0.000 -0.538
H3 0.000 0.949 -1.135
H4 0.000 -0.949 -1.135

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22612.05532.0553
C21.22611.12121.1212
H32.05531.12121.8981
H42.05531.12121.8981

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.170 O1 C2 H4 122.170
H3 C2 H4 115.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.203      
2 C -0.023      
3 H 0.113      
4 H 0.113      


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 -2.199 2.199
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.713 0.000 0.000
y 0.000 -11.727 0.000
z 0.000 0.000 -12.172
Traceless
 xyz
x 0.236 0.000 0.000
y 0.000 0.216 0.000
z 0.000 0.000 -0.452
Polar
3z2-r2-0.905
x2-y20.013
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.255 0.000 0.000
y 0.000 2.380 0.000
z 0.000 0.000 3.142


<r2> (average value of r2) Å2
<r2> 15.791
(<r2>)1/2 3.974