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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-57.064829
Energy at 298.15K-57.067463
HF Energy-57.064829
Nuclear repulsion energy83.182973
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 HF/CEP-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' 3425 3087 0.82      
2 A' 3326 2998 29.37      
3 A' 1881 1695 161.30      
4 A' 1512 1363 15.00      
5 A' 1357 1224 23.55      
6 A' 1181 1065 20.01      
7 A' 823 742 42.74      
8 A' 450 406 9.14      
9 A' 348 313 40.25      
10 A' 265 239 2.48      
11 A" 1358 1224 43.28      
12 A" 1116 1006 37.64      
13 A" 763 688 139.69      
14 A" 297 267 3.90      
15 A" 90 81 19.27      

Unscaled Zero Point Vibrational Energy (zpe) 9095.7 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 8198.9 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 HF/CEP-31G
ABC
0.09981 0.09150 0.05019

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.390 0.010 0.000
C2 -0.177 1.430 0.000
H3 1.467 0.017 0.000
Cl4 -0.177 -0.864 1.514
Cl5 -0.177 -0.864 -1.514
O6 0.565 2.399 0.000
H7 -1.260 1.521 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52941.07721.83741.83742.39532.2378
C21.52942.16772.74842.74841.21971.0870
H31.07722.16772.40232.40232.54663.1144
Cl41.83742.74842.40233.02773.67213.0255
Cl51.83742.74842.40233.02773.67213.0255
O62.39531.21972.54663.67213.67212.0246
H72.23781.08703.11443.02553.02552.0246

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 120.811 C1 C2 H7 116.563
C2 C1 H3 111.345 C2 C1 Cl4 109.097
C2 C1 Cl5 109.097 H3 C1 Cl4 108.174
H3 C1 Cl5 108.174 Cl4 C1 Cl5 110.958
O6 C2 H7 122.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.347      
2 C 0.061      
3 H 0.269      
4 Cl -0.001      
5 Cl -0.001      
6 O -0.176      
7 H 0.194      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.657 -0.554 0.000 0.860
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.859 -4.712 0.000
y -4.712 -51.407 0.000
z 0.000 0.000 -44.385
Traceless
 xyz
x 8.037 -4.712 0.000
y -4.712 -9.285 0.000
z 0.000 0.000 1.248
Polar
3z2-r22.496
x2-y211.548
xy-4.712
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.792 1.264 0.000
y 1.264 5.908 0.000
z 0.000 0.000 7.166


<r2> (average value of r2) Å2
<r2> 122.613
(<r2>)1/2 11.073

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-57.060965
Energy at 298.15K 
HF Energy-57.060965
Nuclear repulsion energy83.802868
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 HF/CEP-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 3381 3047 8.08 114.38 0.17 0.30
2 A 3300 2974 36.56 116.98 0.34 0.51
3 A 1888 1701 151.21 28.84 0.33 0.50
4 A 1517 1367 27.29 3.98 0.68 0.81
5 A 1399 1261 8.54 9.26 0.66 0.79
6 A 1347 1214 24.18 15.12 0.69 0.82
7 A 1137 1025 12.40 2.56 0.60 0.75
8 A 1031 929 3.68 10.14 0.53 0.69
9 A 868 782 108.36 20.93 0.73 0.85
10 A 661 596 46.35 25.67 0.11 0.20
11 A 629 567 49.37 15.71 0.58 0.73
12 A 367 331 1.51 9.03 0.29 0.46
13 A 281 253 5.88 8.70 0.66 0.79
14 A 230 208 4.35 2.96 0.73 0.85
15 A 81 73 26.24 2.20 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 9057.5 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 8164.4 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 HF/CEP-31G
ABC
0.11999 0.08483 0.05231

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.082 -0.058 0.519
C2 -0.722 -1.314 0.157
H3 0.198 0.019 1.590
Cl4 1.790 -0.259 -0.158
Cl5 -0.692 1.484 -0.059
O6 -1.853 -1.297 -0.289
H7 -0.197 -2.248 0.356

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53511.08011.84861.81962.43582.2137
C21.53512.16272.74322.80751.21631.0890
H31.08012.16272.38072.37893.07732.6109
Cl41.84862.74322.38073.03493.79092.8579
Cl51.81962.80752.37893.03493.02283.7876
O62.43581.21633.07733.79093.02282.0159
H72.21371.08902.61092.85793.78762.0159

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.162 C1 C2 H7 113.960
C2 C1 H3 110.367 C2 C1 Cl4 107.972
C2 C1 Cl5 113.351 H3 C1 Cl4 105.748
H3 C1 Cl5 107.494 Cl4 C1 Cl5 111.651
O6 C2 H7 121.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.352      
2 C 0.052      
3 H 0.246      
4 Cl -0.015      
5 Cl 0.034      
6 O -0.150      
7 H 0.186      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.697 -1.444 2.554 3.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.509 -2.637 -1.492
y -2.637 -41.196 -1.802
z -1.492 -1.802 -39.396
Traceless
 xyz
x -11.213 -2.637 -1.492
y -2.637 4.256 -1.802
z -1.492 -1.802 6.957
Polar
3z2-r213.913
x2-y2-10.313
xy-2.637
xz-1.492
yz-1.802


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.693 -1.175 -0.004
y -1.175 5.677 -0.412
z -0.004 -0.412 3.274


<r2> (average value of r2) Å2
<r2> 118.583
(<r2>)1/2 10.890