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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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/3-21G
 hartrees
Energy at 0K-954.645192
Energy at 298.15K 
HF Energy-954.578108
Nuclear repulsion energy128.156243
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/3-21G
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 3210 3210 1.44 86.72 0.10 0.17
2 A1 1500 1500 0.00 14.40 0.74 0.85
3 A1 632 632 16.17 19.02 0.13 0.23
4 A1 256 256 0.87 10.92 0.58 0.73
5 A2 1166 1166 0.00 17.36 0.75 0.86
6 B1 3312 3312 0.47 52.14 0.75 0.86
7 B1 875 875 2.63 6.02 0.75 0.86
8 B2 1292 1292 43.48 2.54 0.75 0.86
9 B2 666 666 137.36 9.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6453.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6453.9 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 B2PLYP=FULLultrafine/3-21G
ABC
0.96259 0.10012 0.09235

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.830
H2 -0.910 0.000 1.412
H3 0.910 0.000 1.412
Cl4 0.000 1.544 -0.230
Cl5 0.000 -1.544 -0.230

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08061.08061.87241.8724
H21.08061.82062.43052.4305
H31.08061.82062.43052.4305
Cl41.87242.43052.43053.0877
Cl51.87242.43052.43053.0877

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 114.782 H2 C1 Cl4 107.753
H2 C1 Cl5 107.753 H3 C1 Cl4 107.753
H3 C1 Cl5 107.753 Cl4 C1 Cl5 111.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability