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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: SVWN/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 SVWN/6-31G*
 hartrees
Energy at 0K-1069.898193
Energy at 298.15K-1069.900591
HF Energy-1069.898193
Nuclear repulsion energy264.559907
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 SVWN/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' 3092 3033 0.63      
2 A' 2878 2823 46.13      
3 A' 1835 1800 149.18      
4 A' 1352 1327 1.91      
5 A' 1167 1145 5.79      
6 A' 1069 1049 26.24      
7 A' 778 763 22.20      
8 A' 439 431 3.99      
9 A' 311 305 24.18      
10 A' 250 246 3.04      
11 A" 1214 1191 18.68      
12 A" 973 955 18.93      
13 A" 730 716 132.86      
14 A" 265 260 3.53      
15 A" 80 78 5.66      

Unscaled Zero Point Vibrational Energy (zpe) 8216.4 cm-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 8060.3 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 SVWN/6-31G*
ABC
0.10518 0.09696 0.05318

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.395 -0.029 0.000
C2 -0.171 1.372 0.000
H3 1.495 -0.004 0.000
Cl4 -0.171 -0.831 1.473
Cl5 -0.171 -0.831 -1.473
O6 0.533 2.350 0.000
H7 -1.292 1.404 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51071.10051.76981.76982.38262.2132
C21.51072.16042.65012.65011.20491.1219
H31.10052.16042.37232.37232.54233.1223
Cl41.76982.65012.37232.94553.57532.9020
Cl51.76982.65012.37232.94553.57532.9020
O62.38261.20492.54233.57533.57532.0562
H72.21321.12193.12232.90202.90202.0562

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.252 C1 C2 H7 113.603
C2 C1 H3 110.677 C2 C1 Cl4 107.503
C2 C1 Cl5 107.503 H3 C1 Cl4 109.253
H3 C1 Cl5 109.253 Cl4 C1 Cl5 112.637
O6 C2 H7 124.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.459      
2 C 0.214      
3 H 0.285      
4 Cl 0.044      
5 Cl 0.044      
6 O -0.299      
7 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.147 -0.714 0.000 0.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.425 -2.523 0.000
y -2.523 -47.637 0.000
z 0.000 0.000 -42.384
Traceless
 xyz
x 4.586 -2.523 0.000
y -2.523 -6.233 0.000
z 0.000 0.000 1.647
Polar
3z2-r23.294
x2-y27.212
xy-2.523
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.141 0.669 0.000
y 0.669 7.191 0.000
z 0.000 0.000 7.318


<r2> (average value of r2) Å2
<r2> 190.111
(<r2>)1/2 13.788

Conformer 2 (C1)

Jump to S1C1
Energy calculated at SVWN/6-31G*
 hartrees
Energy at 0K-1069.896231
Energy at 298.15K 
HF Energy-1069.896231
Nuclear repulsion energy267.466439
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 SVWN/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 3031 2973 3.94 93.13 0.23 0.38
2 A 2870 2815 53.21 140.63 0.32 0.49
3 A 1849 1814 119.21 17.92 0.39 0.56
4 A 1347 1321 8.47 5.85 0.70 0.82
5 A 1222 1198 18.07 7.39 0.75 0.86
6 A 1184 1161 8.28 12.84 0.74 0.85
7 A 1010 990 13.18 1.40 0.54 0.70
8 A 916 899 8.48 8.31 0.56 0.72
9 A 806 790 89.54 5.27 0.58 0.73
10 A 654 641 33.97 8.29 0.10 0.18
11 A 611 599 33.05 6.80 0.44 0.61
12 A 339 332 1.91 3.04 0.24 0.39
13 A 272 267 3.84 6.53 0.64 0.78
14 A 217 213 2.35 1.57 0.71 0.83
15 A 90 89 8.03 1.98 0.67 0.81

Unscaled Zero Point Vibrational Energy (zpe) 8207.5 cm-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 8051.6 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 SVWN/6-31G*
ABC
0.12705 0.09016 0.05600

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.105 -0.008 0.522
C2 -0.638 -1.293 0.199
H3 0.234 0.085 1.615
Cl4 1.737 -0.191 -0.171
Cl5 -0.749 1.402 -0.059
O6 -1.722 -1.335 -0.317
H7 -0.059 -2.207 0.495

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51891.10471.78201.74832.40912.2057
C21.51892.15992.64412.70981.20171.1220
H31.10472.15992.35022.34643.09482.5686
Cl41.78202.64412.35022.95453.64652.7813
Cl51.74832.70982.34642.95452.91633.7166
O62.40911.20173.09483.64652.91632.0462
H72.20571.12202.56862.78133.71662.0462

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.209 C1 C2 H7 112.402
C2 C1 H3 109.813 C2 C1 Cl4 106.178
C2 C1 Cl5 111.877 H3 C1 Cl4 106.638
H3 C1 Cl5 108.546 Cl4 C1 Cl5 113.624
O6 C2 H7 123.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.470      
2 C 0.203      
3 H 0.283      
4 Cl 0.029      
5 Cl 0.059      
6 O -0.275      
7 H 0.171      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.156 -0.693 1.952 2.373
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.563 -2.067 -0.970
y -2.067 -41.535 -1.413
z -0.970 -1.413 -39.881
Traceless
 xyz
x -5.855 -2.067 -0.970
y -2.067 1.686 -1.413
z -0.970 -1.413 4.168
Polar
3z2-r28.337
x2-y2-5.027
xy-2.067
xz-0.970
yz-1.413


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.941 -0.672 0.214
y -0.672 6.845 -0.334
z 0.214 -0.334 4.395


<r2> (average value of r2) Å2
<r2> 183.056
(<r2>)1/2 13.530