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

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-959.336789
Energy at 298.15K-959.339292
HF Energy-959.194681
Nuclear repulsion energy133.491129
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/6-31+G**
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 3170 3014 7.76 91.04 0.09 0.16
2 A1 1491 1418 0.05 10.12 0.73 0.84
3 A1 721 685 13.42 16.53 0.08 0.15
4 A1 289 275 0.55 5.82 0.53 0.69
5 A2 1203 1144 0.00 9.39 0.75 0.86
6 B1 3253 3093 0.00 59.48 0.75 0.86
7 B1 925 880 1.55 2.04 0.75 0.86
8 B2 1335 1270 61.02 4.12 0.75 0.86
9 B2 760 723 153.42 5.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6572.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6250.6 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/6-31+G**
ABC
1.08084 0.10796 0.10004

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

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 1.376
H3 0.896 0.000 1.376
Cl4 0.000 1.486 -0.216
Cl5 0.000 -1.486 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08421.08421.78091.7809
H21.08421.79202.35482.3548
H31.08421.79202.35482.3548
Cl41.78092.35482.35482.9729
Cl51.78092.35482.35482.9729

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 111.458 H2 C1 Cl4 108.068
H2 C1 Cl5 108.068 H3 C1 Cl4 108.068
H3 C1 Cl5 108.068 Cl4 C1 Cl5 113.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability