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

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G*
 hartrees
Energy at 0K-954.964882
Energy at 298.15K-954.967355
HF Energy-954.964882
Nuclear repulsion energy133.241676
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 HSEh1PBE/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 3153 3026 4.22 87.24 0.09 0.16
2 A1 1515 1454 1.41 15.61 0.74 0.85
3 A1 699 671 12.93 13.68 0.12 0.21
4 A1 289 278 0.56 7.81 0.54 0.71
5 A2 1228 1179 0.00 15.60 0.75 0.86
6 B1 3231 3101 0.07 57.46 0.75 0.86
7 B1 919 882 4.56 3.59 0.75 0.86
8 B2 1335 1281 26.47 5.98 0.75 0.86
9 B2 713 684 144.05 4.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6540.8 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 6278.5 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 HSEh1PBE/3-21G*
ABC
1.05760 0.10813 0.09999

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.775
H2 -0.899 0.000 1.387
H3 0.899 0.000 1.387
Cl4 0.000 1.485 -0.218
Cl5 0.000 -1.485 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08771.08771.78701.7870
H21.08771.79812.36502.3650
H31.08771.79812.36502.3650
Cl41.78702.36502.36502.9705
Cl51.78702.36502.36502.9705

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 111.495 H2 C1 Cl4 108.240
H2 C1 Cl5 108.240 H3 C1 Cl4 108.240
H3 C1 Cl5 108.240 Cl4 C1 Cl5 112.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.643      
2 H 0.311      
3 H 0.311      
4 Cl 0.010      
5 Cl 0.010      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.898 1.898
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.419 0.000 0.000
y 0.000 -34.234 0.000
z 0.000 0.000 -29.701
Traceless
 xyz
x 0.548 0.000 0.000
y 0.000 -3.674 0.000
z 0.000 0.000 3.125
Polar
3z2-r26.251
x2-y22.815
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.781 0.000 0.000
y 0.000 6.067 0.000
z 0.000 0.000 3.616


<r2> (average value of r2) Å2
<r2> 105.548
(<r2>)1/2 10.274