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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-959.421462
Energy at 298.15K 
HF Energy-959.250250
Nuclear repulsion energy133.468737
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 B2PLYP=FULLultrafine/6-311G*
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 3157 3157 12.28 90.75 0.09 0.16
2 A1 1492 1492 0.07 11.98 0.73 0.85
3 A1 717 717 13.03 12.79 0.11 0.21
4 A1 291 291 0.30 8.01 0.57 0.73
5 A2 1223 1223 0.00 9.58 0.75 0.86
6 B1 3237 3237 0.73 56.49 0.75 0.86
7 B1 924 924 4.57 2.78 0.75 0.86
8 B2 1348 1348 54.25 3.99 0.75 0.86
9 B2 753 753 160.75 5.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6571.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6571.5 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 B2PLYP=FULLultrafine/6-311G*
ABC
1.08087 0.10790 0.09999

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.896 0.000 1.374
H3 0.896 0.000 1.374
Cl4 0.000 1.487 -0.216
Cl5 0.000 -1.487 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08301.08301.78151.7815
H21.08301.79132.35412.3541
H31.08301.79132.35412.3541
Cl41.78152.35412.35412.9737
Cl51.78152.35412.35412.9737

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 111.582 H2 C1 Cl4 108.040
H2 C1 Cl5 108.040 H3 C1 Cl4 108.040
H3 C1 Cl5 108.040 Cl4 C1 Cl5 113.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability