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: PBEPBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/TZVP
 hartrees
Energy at 0K-959.303536
Energy at 298.15K-959.305954
HF Energy-959.303536
Nuclear repulsion energy132.378279
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 PBEPBE/TZVP
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 3052 3018 8.79 107.92 0.07 0.13
2 A1 1409 1393 0.00 13.11 0.73 0.85
3 A1 686 679 13.20 11.61 0.12 0.22
4 A1 273 270 0.46 8.71 0.55 0.71
5 A2 1130 1118 0.00 7.89 0.75 0.86
6 B1 3132 3097 0.18 59.32 0.75 0.86
7 B1 873 863 2.09 3.28 0.75 0.86
8 B2 1250 1236 47.83 6.76 0.75 0.86
9 B2 698 690 173.06 4.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6251.4 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 6181.4 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 PBEPBE/TZVP
ABC
1.07250 0.10588 0.09823

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.768
H2 -0.906 0.000 1.378
H3 0.906 0.000 1.378
Cl4 0.000 1.501 -0.217
Cl5 0.000 -1.501 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09241.09241.79491.7949
H21.09241.81172.37002.3700
H31.09241.81172.37002.3700
Cl41.79492.37002.37003.0018
Cl51.79492.37002.37003.0018

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 112.031 H2 C1 Cl4 107.850
H2 C1 Cl5 107.850 H3 C1 Cl4 107.850
H3 C1 Cl5 107.850 Cl4 C1 Cl5 113.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.234      
2 H 0.190      
3 H 0.190      
4 Cl -0.073      
5 Cl -0.073      


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 1.759 1.759
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.396 0.000 0.000
y 0.000 -33.981 0.000
z 0.000 0.000 -29.799
Traceless
 xyz
x 0.494 0.000 0.000
y 0.000 -3.383 0.000
z 0.000 0.000 2.889
Polar
3z2-r25.777
x2-y22.585
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.454 0.000 0.000
y 0.000 6.978 0.000
z 0.000 0.000 4.315


<r2> (average value of r2) Å2
<r2> 106.981
(<r2>)1/2 10.343