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: HF/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 HF/daug-cc-pVTZ
 hartrees
Energy at 0K-958.079610
Energy at 298.15K-958.082196
HF Energy-958.079610
Nuclear repulsion energy134.665969
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 HF/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 3285 2972 7.97 93.27 0.05 0.10
2 A1 1594 1442 0.00 6.44 0.62 0.77
3 A1 762 690 17.63 21.78 0.08 0.15
4 A1 304 275 0.61 3.57 0.38 0.55
5 A2 1282 1160 0.00 1.67 0.75 0.86
6 B1 3364 3043 0.08 45.49 0.75 0.86
7 B1 980 887 0.63 0.36 0.75 0.86
8 B2 1411 1277 56.99 0.20 0.75 0.86
9 B2 825 746 149.85 7.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6904.0 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 6245.3 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 HF/daug-cc-pVTZ
ABC
1.08359 0.11032 0.10205

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.887 0.000 1.369
H3 0.887 0.000 1.369
Cl4 0.000 1.470 -0.216
Cl5 0.000 -1.470 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07211.07211.76851.7685
H21.07211.77452.33662.3366
H31.07211.77452.33662.3366
Cl41.76852.33662.33662.9409
Cl51.76852.33662.33662.9409

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 111.703 H2 C1 Cl4 108.172
H2 C1 Cl5 108.172 H3 C1 Cl4 108.172
H3 C1 Cl5 108.172 Cl4 C1 Cl5 112.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.245      
2 H 0.535      
3 H 0.535      
4 Cl -0.412      
5 Cl -0.412      


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 1.841 1.841
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.508 0.000 0.000
y 0.000 -34.515 0.000
z 0.000 0.000 -29.807
Traceless
 xyz
x 0.652 0.000 0.000
y 0.000 -3.858 0.000
z 0.000 0.000 3.205
Polar
3z2-r26.410
x2-y23.007
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.979 0.000 0.000
y 0.000 7.701 0.000
z 0.000 0.000 5.574


<r2> (average value of r2) Å2
<r2> 103.896
(<r2>)1/2 10.193