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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYP/3-21G

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 B3LYP/3-21G
 hartrees
Energy at 0K-1067.753905
Energy at 298.15K-1067.756235
HF Energy-1067.753905
Nuclear repulsion energy255.575003
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 B3LYP/3-21G
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' 3231 3118 0.68      
2 A' 3012 2906 40.54      
3 A' 1740 1678 87.91      
4 A' 1434 1384 2.96      
5 A' 1207 1165 8.59      
6 A' 1015 980 32.65      
7 A' 723 698 27.70      
8 A' 412 397 5.45      
9 A' 298 288 25.47      
10 A' 231 223 1.50      
11 A" 1201 1158 24.25      
12 A" 1040 1003 21.07      
13 A" 648 625 130.40      
14 A" 283 274 3.04      
15 A" 81 78 7.70      

Unscaled Zero Point Vibrational Energy (zpe) 8278.4 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 7987.8 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 B3LYP/3-21G
ABC
0.09727 0.09086 0.04940

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.346 0.261 0.000
C2 -0.941 1.069 0.000
H3 1.246 0.866 0.000
Cl4 0.346 -0.812 1.534
Cl5 0.346 -0.812 -1.534
O6 -0.952 2.293 0.000
H7 -1.837 0.431 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52011.08381.87211.87212.41102.1898
C21.52012.19622.74782.74781.22351.0998
H31.08382.19622.44502.44502.62003.1130
Cl41.87212.74782.44503.06753.69852.9436
Cl51.87212.74782.44503.06753.69852.9436
O62.41101.22352.62003.69853.69852.0611
H72.18981.09983.11302.94362.94362.0611

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.624 C1 C2 H7 112.417
C2 C1 H3 113.951 C2 C1 Cl4 107.748
C2 C1 Cl5 107.748 H3 C1 Cl4 108.669
H3 C1 Cl5 108.669 Cl4 C1 Cl5 110.025
O6 C2 H7 124.959
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.641      
2 C 0.322      
3 H 0.328      
4 Cl 0.074      
5 Cl 0.074      
6 O -0.371      
7 H 0.214      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.070 0.030 0.000 0.076
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.941 2.814 0.000
y 2.814 -48.853 0.000
z 0.000 0.000 -44.645
Traceless
 xyz
x 5.808 2.814 0.000
y 2.814 -6.060 0.000
z 0.000 0.000 0.252
Polar
3z2-r20.504
x2-y27.912
xy2.814
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.936 -0.685 0.000
y -0.685 6.436 0.000
z 0.000 0.000 7.145


<r2> (average value of r2) Å2
<r2> 202.952
(<r2>)1/2 14.246

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-1067.752868
Energy at 298.15K 
HF Energy-1067.752868
Nuclear repulsion energy258.913088
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 B3LYP/3-21G
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 3184 3072 1.85 82.41 0.23 0.37
2 A 2981 2876 43.00 135.02 0.32 0.49
3 A 1751 1690 74.47 14.26 0.44 0.61
4 A 1424 1374 10.86 6.50 0.72 0.83
5 A 1259 1215 11.95 9.57 0.65 0.79
6 A 1183 1141 15.47 14.08 0.70 0.82
7 A 1032 996 12.89 4.67 0.71 0.83
8 A 917 885 10.25 5.92 0.54 0.70
9 A 765 738 66.14 7.26 0.72 0.83
10 A 594 574 47.49 13.39 0.17 0.28
11 A 587 566 48.61 13.97 0.33 0.50
12 A 330 318 3.10 4.52 0.26 0.41
13 A 247 239 3.89 8.61 0.59 0.74
14 A 219 212 1.53 2.64 0.74 0.85
15 A 99 96 9.56 2.48 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8286.5 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 7995.7 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 B3LYP/3-21G
ABC
0.11912 0.08403 0.05262

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.085 -0.036 0.576
C2 -0.599 -1.351 0.222
H3 0.237 0.095 1.644
Cl4 1.813 -0.115 -0.181
Cl5 -0.860 1.412 -0.062
O6 -1.668 -1.451 -0.358
H7 0.001 -2.211 0.561

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52401.08741.88771.84352.43812.1770
C21.52402.19392.73972.79081.22011.1022
H31.08742.19392.42012.41923.16652.5590
Cl41.88772.73972.42013.08113.73192.8677
Cl51.84352.79082.41923.08112.98973.7767
O62.43811.22013.16653.73192.98972.0515
H72.17701.10222.55902.86773.77672.0515

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 125.007 C1 C2 H7 110.962
C2 C1 H3 113.252 C2 C1 Cl4 106.351
C2 C1 Cl5 111.585 H3 C1 Cl4 105.701
H3 C1 Cl5 108.492 Cl4 C1 Cl5 111.323
O6 C2 H7 124.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.659      
2 C 0.312      
3 H 0.326      
4 Cl 0.056      
5 Cl 0.107      
6 O -0.354      
7 H 0.212      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.885 -1.141 2.339 2.748
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.349 -1.804 -0.937
y -1.804 -42.668 -1.583
z -0.937 -1.583 -40.432
Traceless
 xyz
x -6.799 -1.804 -0.937
y -1.804 1.723 -1.583
z -0.937 -1.583 5.076
Polar
3z2-r210.153
x2-y2-5.681
xy-1.804
xz-0.937
yz-1.583


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.704 -0.938 0.144
y -0.938 5.948 -0.455
z 0.144 -0.455 3.551


<r2> (average value of r2) Å2
<r2> 194.102
(<r2>)1/2 13.932