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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYP/SDD

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/SDD
 hartrees
Energy at 0K-1072.940765
Energy at 298.15K-1072.943121
HF Energy-1072.940765
Nuclear repulsion energy255.262972
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/SDD
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' 3232 3107 0.57      
2 A' 3059 2940 38.10      
3 A' 1700 1634 126.35      
4 A' 1411 1356 4.56      
5 A' 1224 1176 10.18      
6 A' 1073 1032 20.22      
7 A' 736 708 26.87      
8 A' 413 397 6.46      
9 A' 310 298 29.31      
10 A' 237 228 1.77      
11 A" 1236 1188 13.87      
12 A" 1022 982 29.12      
13 A" 649 624 118.93      
14 A" 276 265 5.24      
15 A" 89 85 11.86      

Unscaled Zero Point Vibrational Energy (zpe) 8332.2 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 8009.8 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/SDD
ABC
0.09691 0.09080 0.04928

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.336 0.239 0.000
C2 -0.935 1.078 0.000
H3 1.247 0.833 0.000
Cl4 0.336 -0.816 1.537
Cl5 0.336 -0.816 -1.537
O6 -0.901 2.315 0.000
H7 -1.874 0.498 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52301.08691.86441.86442.41652.2250
C21.52302.19542.75072.75071.23761.1033
H31.08692.19542.43112.43112.60953.1382
Cl41.86442.75072.43113.07363.70112.9955
Cl51.86442.75072.43113.07363.70112.9955
O62.41651.23762.60953.70113.70112.0610
H72.22501.10333.13822.99552.99552.0610

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.838 C1 C2 H7 114.876
C2 C1 H3 113.482 C2 C1 Cl4 108.169
C2 C1 Cl5 108.169 H3 C1 Cl4 108.011
H3 C1 Cl5 108.011 Cl4 C1 Cl5 111.031
O6 C2 H7 123.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.519      
2 C 0.087      
3 H 0.330      
4 Cl 0.031      
5 Cl 0.031      
6 O -0.176      
7 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.086 -0.856 0.000 0.860
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.309 3.220 0.000
y 3.220 -50.759 0.000
z 0.000 0.000 -43.755
Traceless
 xyz
x 6.948 3.220 0.000
y 3.220 -8.727 0.000
z 0.000 0.000 1.779
Polar
3z2-r23.558
x2-y210.450
xy3.220
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.928 -0.723 0.000
y -0.723 6.770 0.000
z 0.000 0.000 7.151


<r2> (average value of r2) Å2
<r2> 203.486
(<r2>)1/2 14.265

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-1072.936810
Energy at 298.15K 
HF Energy-1072.936810
Nuclear repulsion energy257.794620
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/SDD
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 3178 3055 4.14 91.80 0.15 0.25
2 A 3021 2905 45.06 130.28 0.29 0.45
3 A 1715 1648 119.02 21.63 0.28 0.44
4 A 1414 1359 10.44 6.35 0.69 0.81
5 A 1259 1211 9.49 7.16 0.65 0.79
6 A 1210 1163 7.49 11.20 0.65 0.79
7 A 1030 990 15.10 0.92 0.71 0.83
8 A 937 901 3.63 5.69 0.49 0.66
9 A 763 734 65.51 7.53 0.69 0.82
10 A 595 572 34.78 17.31 0.10 0.18
11 A 577 554 55.06 13.92 0.52 0.68
12 A 330 318 3.38 6.02 0.23 0.38
13 A 253 244 4.37 8.06 0.62 0.76
14 A 209 201 2.23 3.02 0.73 0.84
15 A 89 86 14.92 2.12 0.69 0.81

Unscaled Zero Point Vibrational Energy (zpe) 8290.3 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 7969.5 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/SDD
ABC
0.11647 0.08395 0.05176

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.076 -0.036 0.545
C2 -0.648 -1.342 0.209
H3 0.221 0.075 1.620
Cl4 1.811 -0.180 -0.172
Cl5 -0.794 1.463 -0.061
O6 -1.750 -1.422 -0.337
H7 -0.073 -2.234 0.522

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53091.09051.88211.83562.45722.2032
C21.53092.18042.74552.82121.23311.1062
H31.09052.18042.40912.40473.15602.5734
Cl41.88212.74552.40913.08143.77472.8715
Cl51.83562.82122.40473.08143.05163.8107
O62.45721.23313.15603.77473.05162.0519
H72.20321.10622.57342.87153.81072.0519

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 125.154 C1 C2 H7 112.331
C2 C1 H3 111.457 C2 C1 Cl4 106.654
C2 C1 Cl5 113.553 H3 C1 Cl4 105.139
H3 C1 Cl5 107.798 Cl4 C1 Cl5 111.953
O6 C2 H7 122.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.516      
2 C 0.084      
3 H 0.315      
4 Cl 0.017      
5 Cl 0.058      
6 O -0.158      
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
  1.487 -0.870 2.410 2.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.202 -2.918 -1.388
y -2.918 -42.242 -1.955
z -1.388 -1.955 -40.222
Traceless
 xyz
x -7.970 -2.918 -1.388
y -2.918 2.470 -1.955
z -1.388 -1.955 5.500
Polar
3z2-r211.000
x2-y2-6.960
xy-2.918
xz-1.388
yz-1.955


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.835 -0.796 0.173
y -0.796 5.981 -0.357
z 0.173 -0.357 3.686


<r2> (average value of r2) Å2
<r2> 196.292
(<r2>)1/2 14.010