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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-1073.104643
Energy at 298.15K-1073.107113
HF Energy-1073.104643
Nuclear repulsion energy261.767744
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/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' 3175 3068 1.63      
2 A' 2963 2863 53.38      
3 A' 1834 1772 176.55      
4 A' 1414 1366 4.75      
5 A' 1232 1191 12.58      
6 A' 1048 1013 32.90      
7 A' 774 748 24.62      
8 A' 432 418 5.67      
9 A' 324 313 23.82      
10 A' 254 246 1.97      
11 A" 1269 1226 24.54      
12 A" 1019 984 19.88      
13 A" 692 669 149.91      
14 A" 280 270 4.15      
15 A" 90 87 7.81      

Unscaled Zero Point Vibrational Energy (zpe) 8399.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8116.2 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 B3LYP/6-311G*
ABC
0.10305 0.09432 0.05181

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.386 -0.013 0.000
C2 -0.171 1.409 0.000
H3 1.471 -0.003 0.000
Cl4 -0.171 -0.847 1.489
Cl5 -0.171 -0.847 -1.489
O6 0.542 2.371 0.000
H7 -1.276 1.469 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52801.08501.79561.79562.38902.2270
C21.52802.16602.70372.70371.19681.1064
H31.08502.16602.37262.37262.54883.1165
Cl41.79562.70372.37262.97843.61672.9668
Cl51.79562.70372.37262.97843.61672.9668
O62.38901.19682.54883.61673.61672.0293
H72.22701.10643.11652.96682.96682.0293

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.034 C1 C2 H7 114.474
C2 C1 H3 110.841 C2 C1 Cl4 108.609
C2 C1 Cl5 108.609 H3 C1 Cl4 108.365
H3 C1 Cl5 108.365 Cl4 C1 Cl5 112.067
O6 C2 H7 123.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.463      
2 C 0.173      
3 H 0.321      
4 Cl 0.004      
5 Cl 0.004      
6 O -0.241      
7 H 0.201      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.302 -0.485 0.000 0.571
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.455 -2.852 0.000
y -2.852 -48.979 0.000
z 0.000 0.000 -43.647
Traceless
 xyz
x 4.858 -2.852 0.000
y -2.852 -6.428 0.000
z 0.000 0.000 1.570
Polar
3z2-r23.140
x2-y27.525
xy-2.852
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.105 0.719 0.000
y 0.719 7.171 0.000
z 0.000 0.000 7.760


<r2> (average value of r2) Å2
<r2> 194.969
(<r2>)1/2 13.963

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-1073.101468
Energy at 298.15K 
HF Energy-1073.101468
Nuclear repulsion energy264.412986
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/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 3117 3012 5.85 81.34 0.21 0.35
2 A 2939 2840 66.34 152.08 0.33 0.50
3 A 1848 1786 153.76 16.24 0.54 0.70
4 A 1408 1361 16.86 4.02 0.57 0.72
5 A 1278 1235 17.68 4.73 0.73 0.84
6 A 1240 1198 11.05 8.84 0.74 0.85
7 A 1023 989 14.30 2.73 0.56 0.71
8 A 925 894 12.97 5.08 0.60 0.75
9 A 784 758 83.60 6.55 0.71 0.83
10 A 631 610 40.85 9.49 0.10 0.18
11 A 604 583 51.74 8.76 0.45 0.62
12 A 340 328 2.52 3.52 0.24 0.39
13 A 274 264 2.80 6.62 0.64 0.78
14 A 219 212 2.29 1.98 0.71 0.83
15 A 89 86 10.45 2.27 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8359.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8077.3 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 B3LYP/6-311G*
ABC
0.12217 0.08853 0.05442

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.093 -0.024 0.520
C2 -0.710 -1.294 0.201
H3 0.227 0.067 1.597
Cl4 1.750 -0.248 -0.168
Cl5 -0.696 1.456 -0.058
O6 -1.781 -1.311 -0.325
H7 -0.185 -2.215 0.523

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53631.08921.80871.77392.42522.2091
C21.53632.16342.69892.76241.19311.1081
H31.08922.16342.35322.34973.10212.5559
Cl41.80872.69892.35322.98333.69132.8452
Cl51.77392.76242.34972.98332.98413.7520
O62.42521.19313.10213.69132.98412.0207
H72.20911.10812.55592.84523.75202.0207

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.908 C1 C2 H7 112.302
C2 C1 H3 109.800 C2 C1 Cl4 107.297
C2 C1 Cl5 112.937 H3 C1 Cl4 105.904
H3 C1 Cl5 107.905 Cl4 C1 Cl5 112.758
O6 C2 H7 122.788
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.459      
2 C 0.153      
3 H 0.314      
4 Cl -0.008      
5 Cl 0.023      
6 O -0.222      
7 H 0.199      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.084 -0.886 2.026 2.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.268 -2.020 -1.224
y -2.020 -42.360 -1.583
z -1.224 -1.583 -40.912
Traceless
 xyz
x -6.632 -2.020 -1.224
y -2.020 2.230 -1.583
z -1.224 -1.583 4.402
Polar
3z2-r28.804
x2-y2-5.908
xy-2.020
xz-1.224
yz-1.583


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.188 -0.878 0.131
y -0.878 7.040 -0.414
z 0.131 -0.414 4.400


<r2> (average value of r2) Å2
<r2> 188.115
(<r2>)1/2 13.715