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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-959.416470
Energy at 298.15K-959.418960
HF Energy-959.253457
Nuclear repulsion energy133.128875
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=FULL/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 3159 3014 9.18 99.40 0.08 0.14
2 A1 1480 1412 0.19 13.28 0.71 0.83
3 A1 713 680 14.87 12.60 0.12 0.22
4 A1 284 271 0.57 7.62 0.55 0.71
5 A2 1188 1134 0.00 7.79 0.75 0.86
6 B1 3242 3093 0.14 55.81 0.75 0.86
7 B1 913 871 1.39 2.97 0.75 0.86
8 B2 1322 1262 60.53 4.50 0.75 0.86
9 B2 750 715 148.92 7.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6524.9 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 6226.0 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=FULL/TZVP
ABC
1.07566 0.10731 0.09944

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.896 0.000 1.374
H3 0.896 0.000 1.374
Cl4 0.000 1.491 -0.216
Cl5 0.000 -1.491 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08111.08111.78711.7871
H21.08111.79202.35682.3568
H31.08111.79202.35682.3568
Cl41.78712.35682.35682.9820
Cl51.78712.35682.35682.9820

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 111.944 H2 C1 Cl4 107.968
H2 C1 Cl5 107.968 H3 C1 Cl4 107.968
H3 C1 Cl5 107.968 Cl4 C1 Cl5 113.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability