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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-1072.842156
Energy at 298.15K-1072.844615
HF Energy-1072.842156
Nuclear repulsion energy262.726996
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 B3PW91/6-31G*
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' 3190 3052 0.68      
2 A' 2999 2869 48.56      
3 A' 1861 1780 158.42      
4 A' 1414 1353 3.81      
5 A' 1231 1177 8.36      
6 A' 1068 1021 27.72      
7 A' 789 755 25.57      
8 A' 439 420 4.50      
9 A' 323 309 25.31      
10 A' 256 245 2.81      
11 A" 1270 1215 25.26      
12 A" 1019 975 19.54      
13 A" 729 698 135.31      
14 A" 272 260 3.38      
15 A" 82 78 7.62      

Unscaled Zero Point Vibrational Energy (zpe) 8470.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8103.4 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 B3PW91/6-31G*
ABC
0.10412 0.09488 0.05226

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.385 -0.021 0.000
C2 -0.172 1.401 0.000
H3 1.474 -0.006 0.000
Cl4 -0.172 -0.843 1.481
Cl5 -0.172 -0.843 -1.481
O6 0.546 2.366 0.000
H7 -1.278 1.458 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52681.08931.78311.78312.39212.2250
C21.52682.16502.68902.68901.20251.1077
H31.08932.16502.36702.36702.54673.1169
Cl41.78312.68902.36702.96213.60652.9518
Cl51.78312.68902.36702.96213.60652.9518
O62.39211.20252.54673.60653.60652.0375
H72.22501.10773.11692.95182.95182.0375

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.985 C1 C2 H7 114.312
C2 C1 H3 110.583 C2 C1 Cl4 108.414
C2 C1 Cl5 108.414 H3 C1 Cl4 108.559
H3 C1 Cl5 108.559 Cl4 C1 Cl5 112.320
O6 C2 H7 123.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.449      
2 C 0.281      
3 H 0.287      
4 Cl 0.026      
5 Cl 0.026      
6 O -0.348      
7 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.259 -0.561 0.000 0.618
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.368 -2.840 0.000
y -2.840 -47.858 0.000
z 0.000 0.000 -42.597
Traceless
 xyz
x 4.859 -2.840 0.000
y -2.840 -6.375 0.000
z 0.000 0.000 1.516
Polar
3z2-r23.033
x2-y27.490
xy-2.840
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.972 0.706 0.000
y 0.706 6.875 0.000
z 0.000 0.000 7.136


<r2> (average value of r2) Å2
<r2> 192.936
(<r2>)1/2 13.890

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-1072.839630
Energy at 298.15K 
HF Energy-1072.839630
Nuclear repulsion energy265.425436
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 B3PW91/6-31G*
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 3129 2993 4.17      
2 A 2978 2849 57.26      
3 A 1875 1794 132.84      
4 A 1410 1349 14.09      
5 A 1281 1226 15.28      
6 A 1244 1190 11.33      
7 A 1035 990 13.17      
8 A 941 900 10.90      
9 A 812 777 87.47      
10 A 651 623 40.50      
11 A 612 586 35.52      
12 A 345 330 1.66      
13 A 276 264 3.72      
14 A 218 209 2.56      
15 A 86 82 10.09      

Unscaled Zero Point Vibrational Energy (zpe) 8445.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8080.0 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 B3PW91/6-31G*
ABC
0.12425 0.08879 0.05478

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.099 -0.024 0.513
C2 -0.711 -1.285 0.186
H3 0.224 0.057 1.596
Cl4 1.744 -0.257 -0.165
Cl5 -0.682 1.450 -0.058
O6 -1.804 -1.284 -0.309
H7 -0.179 -2.214 0.474

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53401.09361.79451.76242.42502.2083
C21.53402.15942.68522.74571.19911.1092
H31.09362.15942.34752.34413.08822.5654
Cl41.79452.68522.34752.96753.69602.8175
Cl51.76242.74572.34412.96752.96543.7365
O62.42501.19913.08823.69602.96542.0294
H72.20831.10922.56542.81753.73652.0294

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.616 C1 C2 H7 112.335
C2 C1 H3 109.394 C2 C1 Cl4 107.298
C2 C1 Cl5 112.625 H3 C1 Cl4 106.192
H3 C1 Cl5 108.026 Cl4 C1 Cl5 113.078
O6 C2 H7 123.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.457      
2 C 0.267      
3 H 0.279      
4 Cl 0.013      
5 Cl 0.049      
6 O -0.326      
7 H 0.175      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.134 -0.886 1.979 2.447
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.228 -1.929 -1.099
y -1.929 -41.241 -1.451
z -1.099 -1.451 -39.841
Traceless
 xyz
x -6.687 -1.929 -1.099
y -1.929 2.293 -1.451
z -1.099 -1.451 4.394
Polar
3z2-r28.788
x2-y2-5.986
xy-1.929
xz-1.099
yz-1.451


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.720 -0.722 0.180
y -0.722 6.686 -0.324
z 0.180 -0.324 4.275


<r2> (average value of r2) Å2
<r2> 186.203
(<r2>)1/2 13.646