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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-959.530363
Energy at 298.15K 
HF Energy-959.282837
Nuclear repulsion energy134.205130
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/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 284 284 0.46 5.56 0.51 0.67
2 A1 719 719 12.31 12.36 0.09 0.16
3 A1 1482 1482 0.02 7.99 0.74 0.85
4 A1 3146 3146 7.47 98.66 0.06 0.11
5 A2 1188 1188 0.00 4.38 0.75 0.86
6 B1 912 912 1.35 1.25 0.75 0.86
7 B1 3216 3216 0.00 50.12 0.75 0.86
8 B2 754 754 137.62 4.88 0.75 0.86
9 B2 1301 1301 40.22 0.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6500.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6500.7 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/cc-pV(T+d)Z
ABC
1.08303 0.10940 0.10128

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.894 0.000 1.372
H3 0.894 0.000 1.372
Cl4 0.000 1.477 -0.216
Cl5 0.000 -1.477 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08001.08001.77271.7727
H21.08001.78742.34482.3448
H31.08001.78742.34482.3448
Cl41.77272.34482.34482.9531
Cl51.77272.34482.34482.9531

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 111.692 H2 C1 Cl4 108.099
H2 C1 Cl5 108.099 H3 C1 Cl4 108.099
H3 C1 Cl5 108.099 Cl4 C1 Cl5 112.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability