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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: PBEPBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-1072.531077
Energy at 298.15K-1072.533460
HF Energy-1072.531077
Nuclear repulsion energy261.251036
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/6-311G**
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' 3087 3059 0.97      
2 A' 2858 2832 55.56      
3 A' 1772 1756 162.56      
4 A' 1352 1340 2.84      
5 A' 1169 1158 10.81      
6 A' 1018 1008 32.87      
7 A' 750 743 22.91      
8 A' 422 418 4.61      
9 A' 310 307 23.27      
10 A' 248 246 2.31      
11 A" 1210 1199 19.70      
12 A" 978 969 20.55      
13 A" 673 667 154.94      
14 A" 267 265 4.36      
15 A" 87 87 5.96      

Unscaled Zero Point Vibrational Energy (zpe) 8100.4 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 8026.7 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/6-311G**
ABC
0.10262 0.09413 0.05169

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.389 -0.019 0.000
C2 -0.172 1.406 0.000
H3 1.484 -0.009 0.000
Cl4 -0.172 -0.846 1.492
Cl5 -0.172 -0.846 -1.492
O6 0.546 2.376 0.000
H7 -1.289 1.454 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53241.09481.79581.79582.40062.2332
C21.53242.17882.70172.70171.20701.1174
H31.09482.17882.38122.38122.56303.1353
Cl41.79582.70172.38122.98373.62282.9602
Cl51.79582.70172.38122.98373.62282.9602
O62.40061.20702.56303.62283.62282.0537
H72.23321.11743.13532.96022.96022.0537

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.955 C1 C2 H7 113.954
C2 C1 H3 110.969 C2 C1 Cl4 108.281
C2 C1 Cl5 108.281 H3 C1 Cl4 108.490
H3 C1 Cl5 108.490 Cl4 C1 Cl5 112.353
O6 C2 H7 124.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.411      
2 C 0.218      
3 H 0.253      
4 Cl 0.015      
5 Cl 0.015      
6 O -0.212      
7 H 0.121      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.243 -0.484 0.000 0.542
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.443 -2.616 0.000
y -2.616 -48.418 0.000
z 0.000 0.000 -43.376
Traceless
 xyz
x 4.455 -2.616 0.000
y -2.616 -6.009 0.000
z 0.000 0.000 1.554
Polar
3z2-r23.109
x2-y26.976
xy-2.616
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.324 0.684 0.000
y 0.684 7.638 0.000
z 0.000 0.000 8.066


<r2> (average value of r2) Å2
<r2> 195.252
(<r2>)1/2 13.973

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-1072.527897
Energy at 298.15K 
HF Energy-1072.527897
Nuclear repulsion energy263.913102
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/6-311G**
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 3031 3003 4.86 91.22 0.19 0.31
2 A 2839 2813 68.46 172.43 0.33 0.49
3 A 1789 1773 143.01 18.94 0.50 0.67
4 A 1345 1333 12.39 4.48 0.56 0.72
5 A 1213 1202 17.85 5.21 0.73 0.85
6 A 1174 1163 8.82 8.91 0.74 0.85
7 A 985 976 15.34 2.47 0.57 0.73
8 A 893 885 13.18 5.28 0.56 0.71
9 A 758 751 84.83 5.48 0.66 0.80
10 A 619 613 42.73 8.58 0.10 0.18
11 A 589 584 49.16 8.86 0.40 0.57
12 A 327 324 2.80 3.56 0.22 0.36
13 A 267 265 2.75 7.28 0.65 0.79
14 A 211 209 1.90 2.21 0.70 0.83
15 A 86 85 8.54 2.35 0.69 0.82

Unscaled Zero Point Vibrational Energy (zpe) 8062.5 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7989.1 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/6-311G**
ABC
0.12143 0.08847 0.05437

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.095 -0.013 0.525
C2 -0.693 -1.300 0.213
H3 0.236 0.085 1.610
Cl4 1.751 -0.234 -0.172
Cl5 -0.715 1.451 -0.059
O6 -1.764 -1.336 -0.334
H7 -0.149 -2.214 0.561

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54111.09911.81051.77182.43772.2147
C21.54112.17602.69442.76481.20301.1188
H31.09912.17602.36082.35693.13032.5564
Cl41.81052.69442.36082.98903.68752.8405
Cl51.77182.76482.35692.98902.99053.7598
O62.43771.20303.13033.68752.99052.0444
H72.21471.11882.55642.84053.75982.0444

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.872 C1 C2 H7 111.757
C2 C1 H3 109.878 C2 C1 Cl4 106.736
C2 C1 Cl5 112.955 H3 C1 Cl4 105.862
H3 C1 Cl5 108.068 Cl4 C1 Cl5 113.097
O6 C2 H7 123.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.408      
2 C 0.202      
3 H 0.250      
4 Cl 0.001      
5 Cl 0.030      
6 O -0.193      
7 H 0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.005 -0.780 1.951 2.329
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.613 -1.961 -1.146
y -1.961 -42.353 -1.527
z -1.146 -1.527 -40.870
Traceless
 xyz
x -6.002 -1.961 -1.146
y -1.961 1.889 -1.527
z -1.146 -1.527 4.113
Polar
3z2-r28.226
x2-y2-5.261
xy-1.961
xz-1.146
yz-1.527


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.519 -0.825 0.160
y -0.825 7.390 -0.439
z 0.160 -0.439 4.563


<r2> (average value of r2) Å2
<r2> 188.311
(<r2>)1/2 13.723