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All results from a given calculation for CH2Cl2 (Methylene chloride)

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-955.185490
Energy at 298.15K-955.187944
HF Energy-955.185490
Nuclear repulsion energy132.800756
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 B3PW91/3-21G*
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 3142 3014 4.49      
2 A1 1509 1448 1.19      
3 A1 690 662 12.97      
4 A1 285 274 0.55      
5 A2 1221 1172 0.00      
6 B1 3220 3089 0.02      
7 B1 914 877 4.51      
8 B2 1329 1275 27.06      
9 B2 697 668 147.53      

Unscaled Zero Point Vibrational Energy (zpe) 6502.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6238.5 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 B3PW91/3-21G*
ABC
1.05349 0.10730 0.09926

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.777
H2 -0.900 0.000 1.388
H3 0.900 0.000 1.388
Cl4 0.000 1.491 -0.219
Cl5 0.000 -1.491 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08811.08811.79321.7932
H21.08811.80092.36992.3699
H31.08811.80092.36992.3699
Cl41.79322.36992.36992.9819
Cl51.79322.36992.36992.9819

picture of Methylene chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.699 H2 C1 Cl4 108.174
H2 C1 Cl5 108.174 H3 C1 Cl4 108.174
H3 C1 Cl5 108.174 Cl4 C1 Cl5 112.495
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.635      
2 H 0.309      
3 H 0.309      
4 Cl 0.008      
5 Cl 0.008      


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 1.905 1.905
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.361 0.000 0.000
y 0.000 -34.200 0.000
z 0.000 0.000 -29.638
Traceless
 xyz
x 0.558 0.000 0.000
y 0.000 -3.701 0.000
z 0.000 0.000 3.143
Polar
3z2-r26.285
x2-y22.839
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.786 0.000 0.000
y 0.000 6.141 0.000
z 0.000 0.000 3.627


<r2> (average value of r2) Å2
<r2> 106.132
(<r2>)1/2 10.302