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

using model chemistry: BLYP/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-959.734591
Energy at 298.15K-959.736954
HF Energy-959.734591
Nuclear repulsion energy131.639397
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/daug-cc-pVTZ
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 3048 3048 5.49 105.47 0.05 0.09
2 A1 1416 1416 0.00 7.29 0.66 0.80
3 A1 659 659 10.42 19.09 0.07 0.12
4 A1 264 264 0.32 5.23 0.37 0.54
5 A2 1126 1126 0.00 1.66 0.75 0.86
6 B1 3122 3122 0.11 51.23 0.75 0.86
7 B1 871 871 1.26 0.46 0.75 0.86
8 B2 1240 1240 36.84 0.05 0.75 0.86
9 B2 650 650 164.74 2.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6197.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6197.9 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/daug-cc-pVTZ
ABC
1.05555 0.10476 0.09712

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
H2 -0.905 0.000 1.380
H3 0.905 0.000 1.380
Cl4 0.000 1.509 -0.218
Cl5 0.000 -1.509 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08761.08761.80821.8082
H21.08761.81092.37762.3776
H31.08761.81092.37762.3776
Cl41.80822.37762.37763.0180
Cl51.80822.37762.37763.0180

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 112.723 H2 C1 Cl4 107.770
H2 C1 Cl5 107.770 H3 C1 Cl4 107.770
H3 C1 Cl5 107.770 Cl4 C1 Cl5 113.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.227      
2 H 0.315      
3 H 0.315      
4 Cl -0.429      
5 Cl -0.429      


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 1.647 1.647
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.803 0.000 0.000
y 0.000 -34.426 0.000
z 0.000 0.000 -30.189
Traceless
 xyz
x 0.505 0.000 0.000
y 0.000 -3.430 0.000
z 0.000 0.000 2.926
Polar
3z2-r25.852
x2-y22.623
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.602 0.000 0.000
y 0.000 8.955 0.000
z 0.000 0.000 6.230


<r2> (average value of r2) Å2
<r2> 108.199
(<r2>)1/2 10.402