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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3PW91/3-21G*

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 B3PW91/3-21G*
 hartrees
Energy at 0K-1067.818674
Energy at 298.15K-1067.821113
HF Energy-1067.818674
Nuclear repulsion energy261.237931
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 B3PW91/3-21G*
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 3062 0.44      
2 A' 3001 2879 43.17      
3 A' 1757 1686 101.26      
4 A' 1428 1370 1.90      
5 A' 1235 1185 5.35      
6 A' 1008 967 36.19      
7 A' 764 733 20.30      
8 A' 429 412 3.72      
9 A' 314 302 23.65      
10 A' 256 246 1.57      
11 A" 1265 1214 15.32      
12 A" 1042 999 22.37      
13 A" 688 660 122.88      
14 A" 286 274 3.22      
15 A" 83 80 7.71      

Unscaled Zero Point Vibrational Energy (zpe) 8374.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8034.0 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 B3PW91/3-21G*
ABC
0.10367 0.09322 0.05166

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.344 0.214 0.000
C2 -0.939 1.051 0.000
H3 1.228 0.849 0.000
Cl4 0.344 -0.795 1.484
Cl5 0.344 -0.795 -1.484
O6 -0.940 2.273 0.000
H7 -1.843 0.420 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53161.08831.79511.79512.42582.1967
C21.53162.17622.69402.69401.22191.1021
H31.08832.17622.38522.38522.59303.1007
Cl41.79512.69402.38522.96823.64202.9093
Cl51.79512.69402.38522.96823.64202.9093
O62.42581.22192.59303.64203.64202.0610
H72.19671.10213.10072.90932.90932.0610

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 123.126 C1 C2 H7 112.004
C2 C1 H3 111.202 C2 C1 Cl4 107.892
C2 C1 Cl5 107.892 H3 C1 Cl4 109.164
H3 C1 Cl5 109.164 Cl4 C1 Cl5 111.531
O6 C2 H7 124.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.571      
2 C 0.290      
3 H 0.337      
4 Cl 0.050      
5 Cl 0.050      
6 O -0.383      
7 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.134 -0.443 0.000 0.463
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.761 2.738 0.000
y 2.738 -48.429 0.000
z 0.000 0.000 -43.193
Traceless
 xyz
x 5.050 2.738 0.000
y 2.738 -6.452 0.000
z 0.000 0.000 1.402
Polar
3z2-r22.804
x2-y27.668
xy2.738
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.492 -0.623 0.000
y -0.623 6.557 0.000
z 0.000 0.000 6.836


<r2> (average value of r2) Å2
<r2> 195.076
(<r2>)1/2 13.967

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-1067.817999
Energy at 298.15K 
HF Energy-1067.817999
Nuclear repulsion energy264.369158
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 B3PW91/3-21G*
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 3132 3005 3.11      
2 A 2984 2863 48.10      
3 A 1767 1695 79.58      
4 A 1418 1361 8.87      
5 A 1277 1225 13.27      
6 A 1239 1189 8.87      
7 A 1033 991 13.18      
8 A 929 891 15.67      
9 A 784 752 68.73      
10 A 639 613 38.20      
11 A 607 582 41.72      
12 A 348 334 2.66      
13 A 274 262 3.30      
14 A 222 213 2.85      
15 A 103 99 9.24      

Unscaled Zero Point Vibrational Energy (zpe) 8376.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8036.7 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 B3PW91/3-21G*
ABC
0.12437 0.08774 0.05468

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.104 -0.020 0.536
C2 -0.689 -1.291 0.205
H3 0.240 0.070 1.617
Cl4 1.754 -0.232 -0.174
Cl5 -0.713 1.435 -0.059
O6 -1.787 -1.307 -0.326
H7 -0.137 -2.195 0.512

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53481.09311.80911.77132.44482.1892
C21.53482.17032.69002.73801.21921.1034
H31.09312.17032.36532.36243.12732.5486
Cl41.80912.69002.36532.98003.70372.8111
Cl51.77132.73802.36242.98002.95593.7193
O62.44481.21923.12733.70372.95592.0527
H72.18921.10342.54862.81113.71932.0527

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.783 C1 C2 H7 111.097
C2 C1 H3 110.220 C2 C1 Cl4 106.827
C2 C1 Cl5 111.620 H3 C1 Cl4 106.560
H3 C1 Cl5 108.812 Cl4 C1 Cl5 112.672
O6 C2 H7 124.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.579      
2 C 0.278      
3 H 0.333      
4 Cl 0.035      
5 Cl 0.071      
6 O -0.366      
7 H 0.228      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.062 -0.966 2.061 2.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.669 -1.901 -1.112
y -1.901 -41.730 -1.532
z -1.112 -1.532 -40.243
Traceless
 xyz
x -6.682 -1.901 -1.112
y -1.901 2.226 -1.532
z -1.112 -1.532 4.457
Polar
3z2-r28.913
x2-y2-5.939
xy-1.901
xz-1.112
yz-1.532


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.418 -0.800 0.184
y -0.800 6.223 -0.349
z 0.184 -0.349 3.952


<r2> (average value of r2) Å2
<r2> 187.160
(<r2>)1/2 13.681