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 CH2Cl2 (Methylene chloride)

using model chemistry: wB97X-D/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/Def2TZVPP
 hartrees
Energy at 0K-959.730215
Energy at 298.15K-959.732719
HF Energy-959.730215
Nuclear repulsion energy134.394043
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 wB97X-D/Def2TZVPP
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 3138 2997 6.60 99.94 0.06 0.11
2 A1 1473 1407 0.17 8.89 0.72 0.84
3 A1 729 697 12.86 11.54 0.10 0.18
4 A1 287 274 0.52 4.93 0.51 0.68
5 A2 1187 1134 0.00 3.67 0.75 0.86
6 B1 3217 3073 0.04 52.17 0.75 0.86
7 B1 908 867 1.57 1.19 0.75 0.86
8 B2 1302 1244 40.22 0.96 0.75 0.86
9 B2 775 740 134.71 4.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6507.8 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 6216.3 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 wB97X-D/Def2TZVPP
ABC
1.08513 0.10977 0.10163

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.895 0.000 1.373
H3 0.895 0.000 1.373
Cl4 0.000 1.474 -0.215
Cl5 0.000 -1.474 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08321.08321.76931.7693
H21.08321.79062.34472.3447
H31.08321.79062.34472.3447
Cl41.76932.34472.34472.9480
Cl51.76932.34472.34472.9480

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 111.485 H2 C1 Cl4 108.142
H2 C1 Cl5 108.142 H3 C1 Cl4 108.142
H3 C1 Cl5 108.142 Cl4 C1 Cl5 112.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.097      
2 H 0.146      
3 H 0.146      
4 Cl -0.097      
5 Cl -0.097      


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 1.697 1.697
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.057 0.000 0.000
y 0.000 -33.574 0.000
z 0.000 0.000 -29.463
Traceless
 xyz
x 0.461 0.000 0.000
y 0.000 -3.314 0.000
z 0.000 0.000 2.852
Polar
3z2-r25.705
x2-y22.517
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.040 0.000 0.000
y 0.000 7.119 0.000
z 0.000 0.000 4.815


<r2> (average value of r2) Å2
<r2> 103.909
(<r2>)1/2 10.194