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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: PBEPBE/6-31G*

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 PBEPBE/6-31G*
 hartrees
Energy at 0K-1072.431628
Energy at 298.15K-1072.433968
HF Energy-1072.431628
Nuclear repulsion energy260.769540
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 PBEPBE/6-31G*
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' 3103 3058 0.49      
2 A' 2893 2852 55.41      
3 A' 1785 1759 142.76      
4 A' 1367 1347 2.65      
5 A' 1181 1164 8.47      
6 A' 1029 1014 27.77      
7 A' 752 741 24.74      
8 A' 423 417 3.99      
9 A' 311 306 24.24      
10 A' 246 243 2.63      
11 A" 1221 1203 22.69      
12 A" 972 958 18.45      
13 A" 680 671 146.82      
14 A" 262 258 3.60      
15 A" 81 80 5.90      

Unscaled Zero Point Vibrational Energy (zpe) 8152.1 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8035.5 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 PBEPBE/6-31G*
ABC
0.10219 0.09388 0.05152

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.390 -0.022 0.000
C2 -0.173 1.405 0.000
H3 1.488 -0.011 0.000
Cl4 -0.173 -0.847 1.495
Cl5 -0.173 -0.847 -1.495
O6 0.549 2.381 0.000
H7 -1.290 1.454 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53371.09801.79811.79812.40762.2361
C21.53372.18292.70282.70281.21401.1182
H31.09802.18292.38602.38602.56983.1409
Cl41.79812.70282.38602.98993.62962.9623
Cl51.79812.70282.38602.98993.62962.9623
O62.40761.21402.56983.62963.62962.0597
H72.23611.11823.14092.96232.96232.0597

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.954 C1 C2 H7 114.050
C2 C1 H3 111.009 C2 C1 Cl4 108.168
C2 C1 Cl5 108.168 H3 C1 Cl4 108.517
H3 C1 Cl5 108.517 Cl4 C1 Cl5 112.485
O6 C2 H7 123.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.430      
2 C 0.260      
3 H 0.269      
4 Cl 0.029      
5 Cl 0.029      
6 O -0.315      
7 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.173 -0.511 0.000 0.539
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.532 -2.599 0.000
y -2.599 -47.513 0.000
z 0.000 0.000 -42.617
Traceless
 xyz
x 4.533 -2.599 0.000
y -2.599 -5.938 0.000
z 0.000 0.000 1.405
Polar
3z2-r22.811
x2-y26.981
xy-2.599
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.116 0.698 0.000
y 0.698 7.332 0.000
z 0.000 0.000 7.495


<r2> (average value of r2) Å2
<r2> 195.277
(<r2>)1/2 13.974

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-1072.428953
Energy at 298.15K 
HF Energy-1072.428953
Nuclear repulsion energy263.512179
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 PBEPBE/6-31G*
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 3040 2997 3.55 90.66 0.22 0.36
2 A 2870 2829 65.27 146.49 0.33 0.49
3 A 1801 1776 121.52 17.62 0.40 0.57
4 A 1362 1342 11.36 5.87 0.71 0.83
5 A 1229 1211 16.54 7.35 0.75 0.86
6 A 1192 1175 9.61 11.62 0.73 0.85
7 A 989 975 13.28 2.54 0.59 0.74
8 A 900 887 11.63 6.40 0.56 0.71
9 A 765 754 86.23 5.33 0.61 0.76
10 A 625 616 39.27 9.37 0.10 0.17
11 A 590 582 43.19 7.94 0.43 0.60
12 A 330 325 2.30 3.90 0.21 0.35
13 A 266 262 3.39 6.72 0.64 0.78
14 A 211 208 1.92 1.83 0.71 0.83
15 A 84 82 8.20 2.14 0.69 0.82

Unscaled Zero Point Vibrational Energy (zpe) 8126.5 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8010.3 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 PBEPBE/6-31G*
ABC
0.12200 0.08778 0.05414

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.099 -0.015 0.522
C2 -0.692 -1.300 0.203
H3 0.234 0.078 1.613
Cl4 1.757 -0.235 -0.171
Cl5 -0.715 1.450 -0.059
O6 -1.782 -1.327 -0.323
H7 -0.142 -2.222 0.522

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54281.10261.81051.77402.44442.2196
C21.54282.17842.69712.76291.21011.1200
H31.10262.17842.36602.36163.12832.5726
Cl41.81052.69712.36602.99383.70692.8339
Cl51.77402.76292.36162.99382.98713.7613
O62.44441.21013.12833.70692.98712.0507
H72.21961.12002.57262.83393.76132.0507

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.786 C1 C2 H7 111.954
C2 C1 H3 109.747 C2 C1 Cl4 106.817
C2 C1 Cl5 112.631 H3 C1 Cl4 106.062
H3 C1 Cl5 108.087 Cl4 C1 Cl5 113.275
O6 C2 H7 123.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.441      
2 C 0.247      
3 H 0.265      
4 Cl 0.014      
5 Cl 0.050      
6 O -0.293      
7 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.014 -0.794 1.937 2.326
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.790 -1.854 -1.031
y -1.854 -41.499 -1.423
z -1.031 -1.423 -39.967
Traceless
 xyz
x -6.057 -1.854 -1.031
y -1.854 1.880 -1.423
z -1.031 -1.423 4.177
Polar
3z2-r28.355
x2-y2-5.291
xy-1.854
xz-1.031
yz-1.423


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.079 -0.689 0.205
y -0.689 7.018 -0.349
z 0.205 -0.349 4.400


<r2> (average value of r2) Å2
<r2> 188.303
(<r2>)1/2 13.722