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: MP2/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-958.633376
Energy at 298.15K 
HF Energy-958.079727
Nuclear repulsion energy134.847624
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 MP2/cc-pV(T+d)Z
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 290 276 0.48 4.89 0.52 0.68
2 A1 742 707 11.86 11.15 0.08 0.15
3 A1 1484 1413 0.01 7.67 0.74 0.85
4 A1 3155 3006 6.95 96.78 0.06 0.11
5 A2 1195 1138 0.00 4.42 0.75 0.86
6 B1 917 874 1.22 1.19 0.75 0.86
7 B1 3236 3082 0.03 48.39 0.75 0.86
8 B2 798 760 121.20 4.80 0.75 0.86
9 B2 1303 1241 39.44 0.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6559.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 6247.9 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 MP2/cc-pV(T+d)Z
ABC
1.08366 0.11079 0.10249

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.894 0.000 1.374
H3 0.894 0.000 1.374
Cl4 0.000 1.467 -0.216
Cl5 0.000 -1.467 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08221.08221.76421.7642
H21.08221.78832.34052.3405
H31.08221.78832.34052.3405
Cl41.76422.34052.34052.9343
Cl51.76422.34052.34052.9343

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 111.434 H2 C1 Cl4 108.229
H2 C1 Cl5 108.229 H3 C1 Cl4 108.229
H3 C1 Cl5 108.229 Cl4 C1 Cl5 112.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability