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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-959.486481
Energy at 298.15K 
HF Energy-959.280775
Nuclear repulsion energy133.940592
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/cc-pVTZ
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 3148 3008 7.43 98.03 0.06 0.11
2 A1 1481 1415 0.01 7.94 0.74 0.85
3 A1 717 685 12.61 12.79 0.09 0.16
4 A1 283 270 0.48 5.74 0.51 0.67
5 A2 1186 1133 0.00 4.46 0.75 0.86
6 B1 3220 3076 0.00 49.61 0.75 0.86
7 B1 911 871 1.28 1.32 0.75 0.86
8 B2 1301 1243 40.77 0.79 0.75 0.86
9 B2 753 719 139.37 5.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6500.1 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 6210.2 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
1.07899 0.10894 0.10086

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.894 0.000 1.372
H3 0.894 0.000 1.372
Cl4 0.000 1.480 -0.216
Cl5 0.000 -1.480 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07971.07971.77671.7767
H21.07971.78842.34792.3479
H31.07971.78842.34792.3479
Cl41.77672.34792.34792.9594
Cl51.77672.34792.34792.9594

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 111.827 H2 C1 Cl4 108.073
H2 C1 Cl5 108.073 H3 C1 Cl4 108.073
H3 C1 Cl5 108.073 Cl4 C1 Cl5 112.780
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.084      
2 H 0.152      
3 H 0.152      
4 Cl -0.110      
5 Cl -0.110      


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 1.681 1.681
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.360 0.000 0.000
y 0.000 -33.910 0.000
z 0.000 0.000 -29.786
Traceless
 xyz
x 0.488 0.000 0.000
y 0.000 -3.337 0.000
z 0.000 0.000 2.849
Polar
3z2-r25.697
x2-y22.550
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.814 0.000 0.000
y 0.000 7.118 0.000
z 0.000 0.000 4.665


<r2> (average value of r2) Å2
<r2> 104.719
(<r2>)1/2 10.233