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

using model chemistry: TPSSh/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 TPSSh/cc-pCVTZ
 hartrees
Energy at 0K-959.800603
Energy at 298.15K 
HF Energy-959.800603
Nuclear repulsion energy133.745963
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 TPSSh/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 275 275 0.51 5.97 0.50 0.67
2 A1 706 706 13.42 12.49 0.08 0.15
3 A1 1467 1467 0.00 7.77 0.75 0.86
4 A1 3112 3112 7.56 102.99 0.06 0.10
5 A2 1167 1167 0.00 4.33 0.75 0.86
6 B1 898 898 1.19 1.45 0.75 0.86
7 B1 3192 3192 0.02 52.14 0.75 0.86
8 B2 724 724 156.39 4.04 0.75 0.86
9 B2 1281 1281 40.11 1.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6410.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6410.9 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 TPSSh/cc-pCVTZ
ABC
1.07805 0.10858 0.10056

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.900 0.000 1.372
H3 0.900 0.000 1.372
Cl4 0.000 1.482 -0.216
Cl5 0.000 -1.482 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08361.08361.77871.7787
H21.08361.79922.35082.3508
H31.08361.79922.35082.3508
Cl41.77872.35082.35082.9642
Cl51.77872.35082.35082.9642

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 112.230 H2 C1 Cl4 107.954
H2 C1 Cl5 107.954 H3 C1 Cl4 107.954
H3 C1 Cl5 107.954 Cl4 C1 Cl5 112.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.084      
2 H 0.150      
3 H 0.150      
4 Cl -0.108      
5 Cl -0.108      


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 1.689 1.689
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.912 0.000 0.000
y 0.000 7.304 0.000
z 0.000 0.000 4.752


<r2> (average value of r2) Å2
<r2> 104.795
(<r2>)1/2 10.237