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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-954.735071
Energy at 298.15K-954.737468
HF Energy-954.735071
Nuclear repulsion energy129.465176
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 3192 3075 1.24 88.59 0.09 0.16
2 A1 1482 1427 0.45 13.60 0.75 0.86
3 A1 656 632 16.78 17.72 0.13 0.23
4 A1 265 255 0.93 10.43 0.58 0.74
5 A2 1175 1132 0.00 17.26 0.75 0.86
6 B1 3295 3175 0.78 52.51 0.75 0.86
7 B1 880 848 3.59 5.78 0.75 0.86
8 B2 1293 1246 32.85 3.37 0.75 0.86
9 B2 687 662 150.23 7.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6462.4 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 6225.2 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
0.98042 0.10236 0.09442

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 0.819
H2 -0.911 0.000 1.407
H3 0.911 0.000 1.407
Cl4 0.000 1.527 -0.227
Cl5 0.000 -1.527 -0.227

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08421.08421.85071.8507
H21.08421.82222.41462.4146
H31.08421.82222.41462.4146
Cl41.85072.41462.41463.0534
Cl51.85072.41462.41463.0534

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 114.355 H2 C1 Cl4 107.841
H2 C1 Cl5 107.841 H3 C1 Cl4 107.841
H3 C1 Cl5 107.841 Cl4 C1 Cl5 111.162
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 -0.773      
2 H 0.331      
3 H 0.331      
4 Cl 0.055      
5 Cl 0.055      


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 2.244 2.244
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.537 0.000 0.000
y 0.000 -35.637 0.000
z 0.000 0.000 -29.884
Traceless
 xyz
x 1.223 0.000 0.000
y 0.000 -4.927 0.000
z 0.000 0.000 3.703
Polar
3z2-r27.406
x2-y24.100
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.168 0.000 0.000
y 0.000 6.337 0.000
z 0.000 0.000 3.316


<r2> (average value of r2) Å2
<r2> 110.852
(<r2>)1/2 10.529