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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G
 hartrees
Energy at 0K-1067.727453
Energy at 298.15K-1067.729854
HF Energy-1067.727453
Nuclear repulsion energy257.642588
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 mPW1PW91/3-21G
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' 3251 3103 1.46      
2 A' 3042 2904 36.41      
3 A' 1769 1689 92.19      
4 A' 1439 1374 2.79      
5 A' 1219 1164 6.60      
6 A' 1042 994 31.41      
7 A' 744 710 27.97      
8 A' 424 405 5.10      
9 A' 303 289 26.19      
10 A' 240 229 1.64      
11 A" 1216 1161 20.92      
12 A" 1052 1004 23.52      
13 A" 683 652 125.00      
14 A" 289 276 2.85      
15 A" 81 78 8.12      

Unscaled Zero Point Vibrational Energy (zpe) 8397.0 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 8015.7 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 mPW1PW91/3-21G
ABC
0.09938 0.09200 0.05026

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.347 0.257 0.000
C2 -0.939 1.055 0.000
H3 1.241 0.870 0.000
Cl4 0.347 -0.805 1.517
Cl5 0.347 -0.805 -1.517
O6 -0.959 2.276 0.000
H7 -1.831 0.413 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51421.08431.85131.85132.40462.1839
C21.51422.18822.72312.72311.22061.0988
H31.08432.18822.43012.43012.61043.1059
Cl41.85132.72312.43013.03353.67362.9204
Cl51.85132.72312.43013.03353.67362.9204
O62.40461.22062.61043.67363.67362.0566
H72.18391.09883.10592.92042.92042.0566

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.740 C1 C2 H7 112.417
C2 C1 H3 113.699 C2 C1 Cl4 107.601
C2 C1 Cl5 107.601 H3 C1 Cl4 108.936
H3 C1 Cl5 108.936 Cl4 C1 Cl5 110.031
O6 C2 H7 124.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.728      
2 C 0.319      
3 H 0.360      
4 Cl 0.097      
5 Cl 0.097      
6 O -0.385      
7 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.087 -0.070 0.000 0.111
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.880 2.967 0.000
y 2.967 -48.989 0.000
z 0.000 0.000 -44.607
Traceless
 xyz
x 5.918 2.967 0.000
y 2.967 -6.245 0.000
z 0.000 0.000 0.327
Polar
3z2-r20.655
x2-y28.109
xy2.967
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.888 -0.650 0.000
y -0.650 6.318 0.000
z 0.000 0.000 6.957


<r2> (average value of r2) Å2
<r2> 200.034
(<r2>)1/2 14.143

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-1067.726605
Energy at 298.15K 
HF Energy-1067.726605
Nuclear repulsion energy260.967985
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 mPW1PW91/3-21G
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 3200 3055 3.05 80.93 0.23 0.38
2 A 3017 2880 38.22 130.57 0.32 0.48
3 A 1780 1699 75.67 14.04 0.44 0.61
4 A 1429 1364 10.25 6.01 0.70 0.82
5 A 1273 1215 12.74 8.83 0.67 0.80
6 A 1199 1144 12.91 13.94 0.71 0.83
7 A 1048 1000 14.44 3.79 0.70 0.82
8 A 942 899 8.40 6.34 0.56 0.72
9 A 791 755 74.00 8.07 0.71 0.83
10 A 617 589 52.52 11.36 0.23 0.37
11 A 606 578 32.23 13.32 0.24 0.39
12 A 339 324 2.70 3.96 0.27 0.43
13 A 256 245 4.11 8.27 0.61 0.76
14 A 222 212 2.09 2.32 0.73 0.84
15 A 102 97 10.25 2.38 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8409.6 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 8027.8 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 mPW1PW91/3-21G
ABC
0.12128 0.08540 0.05347

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.089 -0.035 0.568
C2 -0.609 -1.335 0.215
H3 0.236 0.088 1.639
Cl4 1.795 -0.135 -0.179
Cl5 -0.831 1.410 -0.062
O6 -1.685 -1.417 -0.348
H7 -0.015 -2.205 0.536

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51751.08821.86531.82452.42832.1729
C21.51752.18362.71572.76791.21741.1007
H31.08822.18362.40512.40423.14742.5568
Cl41.86532.71572.40513.04853.71262.8414
Cl51.82452.76792.40423.04852.96693.7534
O62.42831.21743.14743.71262.96692.0470
H72.17291.10072.55682.84143.75342.0470

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.861 C1 C2 H7 111.185
C2 C1 H3 112.822 C2 C1 Cl4 106.344
C2 C1 Cl5 111.499 H3 C1 Cl4 106.033
H3 C1 Cl5 108.611 Cl4 C1 Cl5 111.414
O6 C2 H7 123.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.746      
2 C 0.308      
3 H 0.356      
4 Cl 0.079      
5 Cl 0.131      
6 O -0.367      
7 H 0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.976 -1.154 2.348 2.793
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.497 -1.872 -0.935
y -1.872 -42.513 -1.588
z -0.935 -1.588 -40.404
Traceless
 xyz
x -7.038 -1.872 -0.935
y -1.872 1.938 -1.588
z -0.935 -1.588 5.100
Polar
3z2-r210.200
x2-y2-5.984
xy-1.872
xz-0.935
yz-1.588


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.519 -0.934 0.141
y -0.934 5.836 -0.432
z 0.141 -0.432 3.515


<r2> (average value of r2) Å2
<r2> 191.406
(<r2>)1/2 13.835