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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1067.984158
Energy at 298.15K-1067.986564
HF Energy-1067.984158
Nuclear repulsion energy259.951517
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/3-21G*
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' 3192 3071 0.30      
2 A' 2997 2883 44.39      
3 A' 1747 1680 97.99      
4 A' 1432 1378 2.17      
5 A' 1234 1187 6.89      
6 A' 997 959 36.10      
7 A' 751 722 20.42      
8 A' 422 406 4.01      
9 A' 314 302 23.40      
10 A' 252 242 1.43      
11 A" 1259 1212 18.32      
12 A" 1039 1000 20.39      
13 A" 661 636 126.84      
14 A" 285 275 3.23      
15 A" 84 80 7.62      

Unscaled Zero Point Vibrational Energy (zpe) 8332.7 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 8016.1 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/3-21G*
ABC
0.10235 0.09248 0.05111

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.342 0.218 0.000
C2 -0.938 1.063 0.000
H3 1.228 0.846 0.000
Cl4 0.342 -0.801 1.494
Cl5 0.342 -0.801 -1.494
O6 -0.928 2.285 0.000
H7 -1.846 0.440 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53391.08631.80861.80862.42662.1993
C21.53392.17742.71042.71041.22251.1009
H31.08632.17742.39392.39392.59313.1011
Cl41.80862.71042.39392.98823.65702.9260
Cl51.80862.71042.39392.98823.65702.9260
O62.42661.22252.59313.65703.65702.0606
H72.19931.10093.10112.92602.92602.0606

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.975 C1 C2 H7 112.128
C2 C1 H3 111.261 C2 C1 Cl4 108.087
C2 C1 Cl5 108.087 H3 C1 Cl4 109.008
H3 C1 Cl5 109.008 Cl4 C1 Cl5 111.399
O6 C2 H7 124.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.508      
2 C 0.300      
3 H 0.311      
4 Cl 0.034      
5 Cl 0.034      
6 O -0.377      
7 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.113 -0.379 0.000 0.395
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.840 2.616 0.000
y 2.616 -48.419 0.000
z 0.000 0.000 -43.262
Traceless
 xyz
x 5.000 2.616 0.000
y 2.616 -6.368 0.000
z 0.000 0.000 1.368
Polar
3z2-r22.735
x2-y27.578
xy2.616
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.486 -0.622 0.000
y -0.622 6.596 0.000
z 0.000 0.000 6.904


<r2> (average value of r2) Å2
<r2> 196.846
(<r2>)1/2 14.030

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/3-21G*
 hartrees
Energy at 0K-1067.983527
Energy at 298.15K 
HF Energy-1067.983527
Nuclear repulsion energy263.129289
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/3-21G*
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 3135 3016 2.65 80.65 0.24 0.39
2 A 2977 2863 49.61 124.36 0.32 0.49
3 A 1757 1690 78.74 10.79 0.46 0.63
4 A 1422 1368 9.74 6.47 0.72 0.84
5 A 1275 1227 12.30 7.44 0.75 0.86
6 A 1235 1188 10.73 12.81 0.72 0.84
7 A 1029 990 11.68 5.17 0.60 0.75
8 A 915 881 16.87 3.38 0.64 0.78
9 A 768 739 62.92 5.69 0.71 0.83
10 A 624 601 35.67 11.66 0.10 0.19
11 A 595 573 53.11 10.09 0.46 0.63
12 A 343 330 2.94 3.99 0.22 0.36
13 A 269 259 3.14 6.79 0.60 0.75
14 A 223 214 2.55 1.74 0.71 0.83
15 A 102 98 8.97 2.14 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8334.6 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 8017.9 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/3-21G*
ABC
0.12318 0.08685 0.05416

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.102 -0.022 0.541
C2 -0.685 -1.301 0.208
H3 0.241 0.072 1.619
Cl4 1.767 -0.221 -0.175
Cl5 -0.731 1.436 -0.059
O6 -1.778 -1.325 -0.332
H7 -0.130 -2.201 0.522

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53821.09071.82321.78382.44802.1912
C21.53822.17562.70632.75131.21961.1025
H31.09072.17562.37352.37113.13552.5507
Cl41.82322.70632.37352.99963.71592.8295
Cl51.78382.75132.37112.99962.96553.7323
O62.44801.21963.13553.71592.96552.0526
H72.19121.10252.55072.82953.73232.0526

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.762 C1 C2 H7 111.071
C2 C1 H3 110.542 C2 C1 Cl4 106.932
C2 C1 Cl5 111.615 H3 C1 Cl4 106.355
H3 C1 Cl5 108.748 Cl4 C1 Cl5 112.523
O6 C2 H7 124.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.517      
2 C 0.288      
3 H 0.308      
4 Cl 0.020      
5 Cl 0.055      
6 O -0.360      
7 H 0.207      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.005 -0.961 2.051 2.478
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.637 -1.853 -1.123
y -1.853 -41.871 -1.526
z -1.123 -1.526 -40.302
Traceless
 xyz
x -6.550 -1.853 -1.123
y -1.853 2.098 -1.526
z -1.123 -1.526 4.452
Polar
3z2-r28.904
x2-y2-5.766
xy-1.853
xz-1.123
yz-1.526


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.486 -0.808 0.185
y -0.808 6.244 -0.357
z 0.185 -0.357 3.960


<r2> (average value of r2) Å2
<r2> 188.738
(<r2>)1/2 13.738