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

using model chemistry: B3LYPultrafine/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/cc-pCVTZ
 hartrees
Energy at 0K-959.799201
Energy at 298.15K 
HF Energy-959.799201
Nuclear repulsion energy133.441407
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 B3LYPultrafine/cc-pCVTZ
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 278 278 0.44 5.99 0.50 0.67
2 A1 701 701 12.53 12.71 0.09 0.16
3 A1 1463 1463 0.04 7.96 0.74 0.85
4 A1 3115 3115 7.23 100.48 0.06 0.11
5 A2 1171 1171 0.00 4.44 0.75 0.86
6 B1 900 900 1.46 1.41 0.75 0.86
7 B1 3191 3191 0.00 51.35 0.75 0.86
8 B2 720 720 148.00 4.49 0.75 0.86
9 B2 1287 1287 39.32 0.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6412.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6412.7 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 B3LYPultrafine/cc-pCVTZ
ABC
1.07839 0.10791 0.09998

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.897 0.000 1.373
H3 0.897 0.000 1.373
Cl4 0.000 1.487 -0.216
Cl5 0.000 -1.487 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08221.08221.78251.7825
H21.08221.79332.35372.3537
H31.08221.79332.35372.3537
Cl41.78252.35372.35372.9736
Cl51.78252.35372.35372.9736

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 111.900 H2 C1 Cl4 107.990
H2 C1 Cl5 107.990 H3 C1 Cl4 107.990
H3 C1 Cl5 107.990 Cl4 C1 Cl5 113.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.105      
2 H 0.155      
3 H 0.155      
4 Cl -0.103      
5 Cl -0.103      


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 1.674 1.674
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.300 0.000 0.000
y 0.000 -33.810 0.000
z 0.000 0.000 -29.729
Traceless
 xyz
x 0.469 0.000 0.000
y 0.000 -3.296 0.000
z 0.000 0.000 2.826
Polar
3z2-r25.653
x2-y22.510
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.910 0.000 0.000
y 0.000 7.305 0.000
z 0.000 0.000 4.754


<r2> (average value of r2) Å2
<r2> 105.404
(<r2>)1/2 10.267