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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-58.231715
Energy at 298.15K-58.234083
HF Energy-58.231715
Nuclear repulsion energy82.020829
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/CEP-121G
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' 3163 3082 0.91      
2 A' 3023 2946 36.40      
3 A' 1673 1631 123.21      
4 A' 1396 1360 6.33      
5 A' 1215 1184 15.30      
6 A' 1062 1035 21.30      
7 A' 736 717 30.28      
8 A' 410 399 6.21      
9 A' 308 300 31.63      
10 A' 236 230 2.16      
11 A" 1232 1200 22.22      
12 A" 1007 981 28.86      
13 A" 650 634 139.30      
14 A" 270 263 4.29      
15 A" 86 84 11.34      

Unscaled Zero Point Vibrational Energy (zpe) 8232.5 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 8022.6 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 B3LYP/CEP-121G
ABC
0.09574 0.08995 0.04875

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.404 0.011 0.000
C2 -0.179 1.429 0.000
H3 1.493 0.004 0.000
Cl4 -0.179 -0.870 1.546
Cl5 -0.179 -0.870 -1.546
O6 0.563 2.428 0.000
H7 -1.279 1.495 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53371.08861.87231.87232.42282.2440
C21.53372.19682.77062.77061.24391.1021
H31.08862.19682.43872.43872.59683.1473
Cl41.87232.77062.43873.09263.71713.0319
Cl51.87232.77062.43873.09263.71713.0319
O62.42281.24392.59683.71713.71712.0644
H72.24401.10213.14733.03193.03192.0644

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.094 C1 C2 H7 115.747
C2 C1 H3 112.695 C2 C1 Cl4 108.458
C2 C1 Cl5 108.458 H3 C1 Cl4 107.956
H3 C1 Cl5 107.956 Cl4 C1 Cl5 111.355
O6 C2 H7 123.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.553      
2 C 0.084      
3 H 0.272      
4 Cl 0.082      
5 Cl 0.082      
6 O -0.115      
7 H 0.148      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.340 -0.619 0.000 0.706
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.852 -3.750 0.000
y -3.750 -49.197 0.000
z 0.000 0.000 -43.001
Traceless
 xyz
x 6.247 -3.750 0.000
y -3.750 -7.771 0.000
z 0.000 0.000 1.524
Polar
3z2-r23.047
x2-y29.345
xy-3.750
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.961 1.013 0.000
y 1.013 7.375 0.000
z 0.000 0.000 8.101


<r2> (average value of r2) Å2
<r2> 124.331
(<r2>)1/2 11.150

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-58.227644
Energy at 298.15K 
HF Energy-58.227644
Nuclear repulsion energy82.668245
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/CEP-121G
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 3111 3032 4.76 90.35 0.16 0.28
2 A 2983 2907 41.61 149.14 0.32 0.48
3 A 1687 1644 116.64 23.84 0.35 0.52
4 A 1396 1361 13.39 5.36 0.66 0.80
5 A 1249 1217 12.20 8.15 0.70 0.82
6 A 1209 1178 11.28 14.20 0.69 0.82
7 A 1017 991 14.70 1.70 0.70 0.82
8 A 924 901 3.91 8.33 0.54 0.70
9 A 760 740 81.21 8.60 0.71 0.83
10 A 597 582 37.49 17.00 0.08 0.15
11 A 571 556 56.97 13.37 0.52 0.69
12 A 325 316 2.69 6.53 0.24 0.38
13 A 252 246 4.59 8.70 0.62 0.77
14 A 209 204 2.32 2.96 0.73 0.85
15 A 80 78 14.35 2.53 0.70 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8185.1 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 7976.4 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 B3LYP/CEP-121G
ABC
0.11618 0.08269 0.05116

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.082 -0.040 0.543
C2 -0.652 -1.352 0.201
H3 0.222 0.071 1.621
Cl4 1.825 -0.181 -0.171
Cl5 -0.798 1.467 -0.061
O6 -1.771 -1.415 -0.330
H7 -0.083 -2.256 0.487

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54251.09241.88831.84632.46682.2228
C21.54252.19232.76512.83511.23931.1054
H31.09242.19232.41682.41163.15942.6060
Cl41.88832.76512.41683.09953.80452.8942
Cl51.84632.83512.41163.09953.05343.8299
O62.46681.23933.15943.80453.05342.0546
H72.22281.10542.60602.89423.82992.0546

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.582 C1 C2 H7 113.127
C2 C1 H3 111.462 C2 C1 Cl4 106.972
C2 C1 Cl5 113.260 H3 C1 Cl4 105.203
H3 C1 Cl5 107.510 Cl4 C1 Cl5 112.183
O6 C2 H7 122.289
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.572      
2 C 0.069      
3 H 0.269      
4 Cl 0.066      
5 Cl 0.113      
6 O -0.091      
7 H 0.146      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.380 -0.940 2.382 2.909
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.440 -2.623 -1.328
y -2.623 -41.229 -1.804
z -1.328 -1.804 -39.275
Traceless
 xyz
x -8.188 -2.623 -1.328
y -2.623 2.628 -1.804
z -1.328 -1.804 5.560
Polar
3z2-r211.120
x2-y2-7.211
xy-2.623
xz-1.328
yz-1.804


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.779 -0.938 0.186
y -0.938 6.928 -0.406
z 0.186 -0.406 4.291


<r2> (average value of r2) Å2
<r2> 120.013
(<r2>)1/2 10.955