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

using model chemistry: B1B95/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G**
 hartrees
Energy at 0K-959.755394
Energy at 298.15K-959.757903
HF Energy-959.755394
Nuclear repulsion energy134.195753
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 B1B95/6-31G**
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 3166 3023 8.30 94.35 0.09 0.17
2 A1 1493 1426 0.00 13.25 0.74 0.85
3 A1 732 699 14.84 12.65 0.11 0.20
4 A1 289 276 0.69 6.88 0.56 0.72
5 A2 1212 1157 0.00 13.45 0.75 0.86
6 B1 3246 3100 0.17 61.99 0.75 0.86
7 B1 921 880 2.41 3.62 0.75 0.86
8 B2 1330 1270 50.69 6.10 0.75 0.86
9 B2 772 737 154.77 4.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6581.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6283.5 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 B1B95/6-31G**
ABC
1.09200 0.10917 0.10117

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.759
H2 -0.895 0.000 1.374
H3 0.895 0.000 1.374
Cl4 0.000 1.478 -0.215
Cl5 0.000 -1.478 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08591.08591.77001.7700
H21.08591.79032.34722.3472
H31.08591.79032.34722.3472
Cl41.77002.34722.34722.9563
Cl51.77002.34722.34722.9563

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 111.042 H2 C1 Cl4 108.144
H2 C1 Cl5 108.144 H3 C1 Cl4 108.144
H3 C1 Cl5 108.144 Cl4 C1 Cl5 113.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.505      
2 H 0.259      
3 H 0.259      
4 Cl -0.007      
5 Cl -0.007      


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 1.835 1.835
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.013 0.000 0.000
y 0.000 -33.740 0.000
z 0.000 0.000 -29.407
Traceless
 xyz
x 0.561 0.000 0.000
y 0.000 -3.530 0.000
z 0.000 0.000 2.970
Polar
3z2-r25.939
x2-y22.727
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.993 0.000 0.000
y 0.000 6.148 0.000
z 0.000 0.000 3.782


<r2> (average value of r2) Å2
<r2> 104.290
(<r2>)1/2 10.212