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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HF/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 HF/6-311G**
 hartrees
Energy at 0K-1070.790711
Energy at 298.15K-1070.793463
HF Energy-1070.790711
Nuclear repulsion energy264.895808
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/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' 3352 3046 1.99      
2 A' 3175 2884 36.49      
3 A' 2030 1844 237.96      
4 A' 1525 1385 11.17      
5 A' 1348 1224 17.76      
6 A' 1161 1054 28.53      
7 A' 858 779 36.48      
8 A' 473 430 7.55      
9 A' 357 324 29.21      
10 A' 281 255 1.96      
11 A" 1379 1253 37.78      
12 A" 1142 1037 18.87      
13 A" 813 738 146.30      
14 A" 308 280 3.40      
15 A" 92 84 12.19      

Unscaled Zero Point Vibrational Energy (zpe) 9146.0 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8309.2 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/6-311G**
ABC
0.10629 0.09584 0.05303

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.381 -0.010 0.000
C2 -0.170 1.408 0.000
H3 1.454 0.007 0.000
Cl4 -0.170 -0.842 1.466
Cl5 -0.170 -0.842 -1.466
O6 0.539 2.345 0.000
H7 -1.260 1.478 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52091.07351.77321.77322.36022.2146
C21.52092.14462.68532.68531.17461.0921
H31.07352.14462.34652.34652.51093.0867
Cl41.77322.68532.34652.93183.57872.9527
Cl51.77322.68532.34652.93183.57872.9527
O62.36021.17462.51093.57873.57871.9963
H72.21461.09213.08672.95272.95271.9963

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.703 C1 C2 H7 114.891
C2 C1 H3 110.313 C2 C1 Cl4 108.969
C2 C1 Cl5 108.969 H3 C1 Cl4 108.528
H3 C1 Cl5 108.528 Cl4 C1 Cl5 111.529
O6 C2 H7 123.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.281      
2 C 0.356      
3 H 0.223      
4 Cl -0.037      
5 Cl -0.037      
6 O -0.335      
7 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.452 -0.561 0.000 0.720
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.335 -3.413 0.000
y -3.413 -50.034 0.000
z 0.000 0.000 -43.979
Traceless
 xyz
x 5.671 -3.413 0.000
y -3.413 -7.377 0.000
z 0.000 0.000 1.706
Polar
3z2-r23.411
x2-y28.699
xy-3.413
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.749 0.778 0.000
y 0.778 6.401 0.000
z 0.000 0.000 7.061


<r2> (average value of r2) Å2
<r2> 191.455
(<r2>)1/2 13.837

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-1070.787618
Energy at 298.15K 
HF Energy-1070.787618
Nuclear repulsion energy267.472360
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/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 3297 2995 6.89 74.15 0.23 0.37
2 A 3156 2867 47.88 116.61 0.33 0.49
3 A 2042 1855 209.89 16.73 0.53 0.69
4 A 1523 1383 28.71 2.60 0.44 0.61
5 A 1406 1278 14.03 3.46 0.72 0.84
6 A 1360 1235 20.41 8.26 0.73 0.85
7 A 1146 1041 10.06 2.84 0.50 0.67
8 A 1028 934 12.33 5.91 0.63 0.78
9 A 901 818 101.68 11.73 0.74 0.85
10 A 696 633 53.82 12.10 0.13 0.23
11 A 662 602 36.46 7.95 0.41 0.58
12 A 377 343 1.30 3.29 0.27 0.42
13 A 301 273 3.38 4.86 0.66 0.79
14 A 240 218 3.74 1.54 0.72 0.83
15 A 92 84 16.12 2.10 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 9113.2 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8279.3 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 HF/6-311G**
ABC
0.12556 0.09025 0.05541

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.091 -0.040 0.504
C2 -0.755 -1.267 0.168
H3 0.204 0.025 1.574
Cl4 1.725 -0.295 -0.159
Cl5 -0.627 1.462 -0.056
O6 -1.829 -1.226 -0.296
H7 -0.256 -2.205 0.427

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52731.07771.78141.75662.39452.1939
C21.52732.13612.68302.74121.17131.0935
H31.07772.13612.32772.32633.03212.5496
Cl41.78142.68302.32772.93713.67642.8132
Cl51.75662.74122.32632.93712.95463.7174
O62.39451.17133.03213.67642.95461.9890
H72.19391.09352.54962.81323.71741.9890

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.549 C1 C2 H7 112.620
C2 C1 H3 108.952 C2 C1 Cl4 108.124
C2 C1 Cl5 112.988 H3 C1 Cl4 106.390
H3 C1 Cl5 107.914 Cl4 C1 Cl5 112.227
O6 C2 H7 122.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.276      
2 C 0.336      
3 H 0.210      
4 Cl -0.047      
5 Cl -0.014      
6 O -0.319      
7 H 0.111      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.331 -1.128 2.142 2.763
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.601 -2.093 -1.370
y -2.093 -42.099 -1.604
z -1.370 -1.604 -40.841
Traceless
 xyz
x -8.130 -2.093 -1.370
y -2.093 3.122 -1.604
z -1.370 -1.604 5.009
Polar
3z2-r210.018
x2-y2-7.501
xy-2.093
xz-1.370
yz-1.604


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.482 -0.890 0.078
y -0.890 6.391 -0.364
z 0.078 -0.364 4.125


<r2> (average value of r2) Å2
<r2> 185.062
(<r2>)1/2 13.604