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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
1 2 no C1 1A

Conformer 1 (C1)

Jump to S1C2
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-1061.030333
Energy at 298.15K-1061.032545
HF Energy-1061.030333
Nuclear repulsion energy256.692078
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 M06-2X/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3446 3446 4.94      
2 A' 3345 3345 9.11      
3 A' 1914 1914 24.61      
4 A' 1467 1467 10.49      
5 A' 1291 1291 13.49      
6 A' 1079 1079 9.49      
7 A' 854 854 24.81      
8 A' 450 450 1.61      
9 A' 319 319 20.87      
10 A' 251 251 4.73      
11 A" 1319 1319 22.54      
12 A" 1016 1016 53.72      
13 A" 878 878 32.83      
14 A" 253 253 1.74      
15 A" 57 57 4.81      

Unscaled Zero Point Vibrational Energy (zpe) 8968.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8968.3 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 M06-2X/STO-3G
ABC
0.10072 0.08926 0.04979

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.393 -0.014 0.000
C2 -0.176 1.448 0.000
H3 1.499 -0.022 0.000
Cl4 -0.176 -0.870 1.506
Cl5 -0.176 -0.870 -1.506
O6 0.559 2.441 0.000
H7 -1.291 1.477 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.56901.10581.82331.82332.45992.2491
C21.56902.22852.76472.76471.23481.1155
H31.10582.22852.40642.40642.63563.1670
Cl41.82332.76472.40643.01143.71063.0033
Cl51.82332.76472.40643.01143.71063.0033
O62.45991.23482.63563.71063.71062.0862
H72.24911.11553.16703.00333.00332.0862

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.201 C1 C2 H7 112.724
C2 C1 H3 111.683 C2 C1 Cl4 108.944
C2 C1 Cl5 108.944 H3 C1 Cl4 107.970
H3 C1 Cl5 107.970 Cl4 C1 Cl5 111.346
O6 C2 H7 125.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.013      
2 C 0.124      
3 H 0.142      
4 Cl -0.106      
5 Cl -0.106      
6 O -0.136      
7 H 0.095      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.315 0.910 0.000 0.963
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.601 -2.290 0.000
y -2.290 -43.387 0.000
z 0.000 0.000 -42.141
Traceless
 xyz
x 5.163 -2.290 0.000
y -2.290 -3.516 0.000
z 0.000 0.000 -1.647
Polar
3z2-r2-3.295
x2-y25.786
xy-2.290
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.151 0.727 0.000
y 0.727 3.412 0.000
z 0.000 0.000 3.913


<r2> (average value of r2) Å2
<r2> 199.466
(<r2>)1/2 14.123

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-1061.029039
Energy at 298.15K 
HF Energy-1061.029039
Nuclear repulsion energy260.104747
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 M06-2X/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3420 3420 4.93 40.82 0.31 0.47
2 A 3329 3329 8.01 58.00 0.35 0.52
3 A 1926 1926 27.40 5.96 0.20 0.33
4 A 1457 1457 33.36 7.33 0.73 0.84
5 A 1323 1323 3.43 5.10 0.63 0.77
6 A 1299 1299 15.20 11.02 0.69 0.82
7 A 1054 1054 16.74 2.02 0.75 0.86
8 A 953 953 12.75 7.11 0.60 0.75
9 A 944 944 52.18 7.42 0.74 0.85
10 A 698 698 21.22 11.60 0.06 0.12
11 A 631 631 25.10 4.92 0.74 0.85
12 A 331 331 1.08 2.72 0.31 0.47
13 A 256 256 6.37 4.03 0.74 0.85
14 A 189 189 0.80 1.16 0.70 0.82
15 A 76 76 6.46 1.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8942.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8942.8 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 M06-2X/STO-3G
ABC
0.12145 0.08450 0.05294

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.119 -0.039 0.544
C2 -0.723 -1.323 0.205
H3 0.262 0.068 1.637
Cl4 1.785 -0.242 -0.178
Cl5 -0.714 1.457 -0.056
O6 -1.832 -1.289 -0.333
H7 -0.186 -2.255 0.505

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.57281.10751.82741.81422.47712.2375
C21.57282.22652.75832.79241.23241.1168
H31.10752.22652.38972.39763.17882.6230
Cl41.82742.75832.38973.02483.76862.8989
Cl51.81422.79242.39763.02482.97743.7912
O62.47711.23243.17883.76862.97742.0841
H72.23751.11682.62302.89893.79122.0841

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 123.561 C1 C2 H7 111.467
C2 C1 H3 111.148 C2 C1 Cl4 108.191
C2 C1 Cl5 110.864 H3 C1 Cl4 106.420
H3 C1 Cl5 107.832 Cl4 C1 Cl5 112.323
O6 C2 H7 124.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.015      
2 C 0.124      
3 H 0.139      
4 Cl -0.111      
5 Cl -0.098      
6 O -0.130      
7 H 0.091      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.174 -1.576 1.950 2.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.553 -0.056 -0.484
y -0.056 -39.303 -0.827
z -0.484 -0.827 -37.182
Traceless
 xyz
x -6.311 -0.056 -0.484
y -0.056 1.565 -0.827
z -0.484 -0.827 4.746
Polar
3z2-r29.492
x2-y2-5.251
xy-0.056
xz-0.484
yz-0.827


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.379 -0.711 0.127
y -0.711 3.241 -0.297
z 0.127 -0.297 1.743


<r2> (average value of r2) Å2
<r2> 190.638
(<r2>)1/2 13.807