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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: M06-2X/6-311G*

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 M06-2X/6-311G*
 hartrees
Energy at 0K-1072.983328
Energy at 298.15K-1072.985910
HF Energy-1072.983328
Nuclear repulsion energy264.007949
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 M06-2X/6-311G*
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' 3194 3194 1.43      
2 A' 3039 3039 37.98      
3 A' 1900 1900 185.99      
4 A' 1422 1422 5.44      
5 A' 1242 1242 10.87      
6 A' 1081 1081 32.42      
7 A' 808 808 25.00      
8 A' 451 451 5.82      
9 A' 332 332 23.53      
10 A' 261 261 1.59      
11 A" 1286 1286 24.96      
12 A" 1038 1038 25.21      
13 A" 774 774 127.20      
14 A" 297 297 3.74      
15 A" 91 91 8.46      

Unscaled Zero Point Vibrational Energy (zpe) 8606.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8606.9 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 M06-2X/6-311G*
ABC
0.10566 0.09538 0.05279

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.389 -0.017 0.000
C2 -0.171 1.401 0.000
H3 1.474 0.003 0.000
Cl4 -0.171 -0.842 1.470
Cl5 -0.171 -0.842 -1.470
O6 0.539 2.357 0.000
H7 -1.275 1.458 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52451.08521.77591.77592.37902.2231
C21.52452.15862.68142.68141.19111.1050
H31.08522.15862.36232.36232.53283.1096
Cl41.77592.68142.36232.93943.59142.9437
Cl51.77592.68142.36232.93943.59142.9437
O62.37901.19112.53283.59143.59142.0245
H72.22311.10503.10962.94372.94372.0245

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.854 C1 C2 H7 114.493
C2 C1 H3 110.476 C2 C1 Cl4 108.430
C2 C1 Cl5 108.430 H3 C1 Cl4 108.905
H3 C1 Cl5 108.905 Cl4 C1 Cl5 111.698
O6 C2 H7 123.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.532      
2 C 0.191      
3 H 0.340      
4 Cl 0.022      
5 Cl 0.022      
6 O -0.266      
7 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.335 -0.492 0.000 0.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.338 -2.894 0.000
y -2.894 -49.021 0.000
z 0.000 0.000 -43.617
Traceless
 xyz
x 4.981 -2.894 0.000
y -2.894 -6.544 0.000
z 0.000 0.000 1.563
Polar
3z2-r23.125
x2-y27.683
xy-2.894
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.023 0.742 0.000
y 0.742 6.863 0.000
z 0.000 0.000 7.536


<r2> (average value of r2) Å2
<r2> 191.984
(<r2>)1/2 13.856

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/6-311G*
 hartrees
Energy at 0K-1072.981212
Energy at 298.15K 
HF Energy-1072.981212
Nuclear repulsion energy266.762962
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 M06-2X/6-311G*
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 3153 3153 5.12 75.88 0.22 0.36
2 A 3014 3014 48.24 126.24 0.32 0.49
3 A 1911 1911 160.83 13.57 0.53 0.69
4 A 1420 1420 19.31 3.51 0.53 0.69
5 A 1292 1292 18.09 4.14 0.67 0.81
6 A 1260 1260 11.30 8.35 0.75 0.86
7 A 1051 1051 16.20 2.29 0.47 0.64
8 A 950 950 10.45 5.85 0.65 0.79
9 A 838 838 89.12 7.51 0.72 0.84
10 A 658 658 38.45 9.37 0.09 0.16
11 A 625 625 35.52 6.99 0.47 0.64
12 A 352 352 1.62 2.93 0.29 0.45
13 A 282 282 3.00 5.81 0.66 0.79
14 A 228 228 2.76 1.69 0.71 0.83
15 A 93 93 11.31 2.16 0.73 0.85

Unscaled Zero Point Vibrational Energy (zpe) 8563.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8563.1 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 M06-2X/6-311G*
ABC
0.12574 0.08967 0.05544

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.101 -0.027 0.518
C2 -0.714 -1.283 0.186
H3 0.226 0.054 1.597
Cl4 1.735 -0.255 -0.166
Cl5 -0.676 1.441 -0.057
O6 -1.793 -1.267 -0.310
H7 -0.193 -2.218 0.463

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53271.08881.78591.75802.41002.2107
C21.53272.15852.67832.73461.18811.1056
H31.08882.15852.34072.33973.07492.5731
Cl41.78592.67832.34072.94953.67262.8219
Cl51.75802.73462.33972.94952.93953.7269
O62.41001.18813.07493.67262.93952.0156
H72.21071.10562.57312.82193.72692.0156

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.200 C1 C2 H7 112.845
C2 C1 H3 109.684 C2 C1 Cl4 107.372
C2 C1 Cl5 112.219 H3 C1 Cl4 106.491
H3 C1 Cl5 108.239 Cl4 C1 Cl5 112.665
O6 C2 H7 122.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.528      
2 C 0.170      
3 H 0.333      
4 Cl 0.012      
5 Cl 0.041      
6 O -0.249      
7 H 0.221      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.152 -0.979 1.994 2.503
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.375 -2.009 -1.179
y -2.009 -42.083 -1.541
z -1.179 -1.541 -40.890
Traceless
 xyz
x -6.888 -2.009 -1.179
y -2.009 2.550 -1.541
z -1.179 -1.541 4.338
Polar
3z2-r28.677
x2-y2-6.292
xy-2.009
xz-1.179
yz-1.541


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.928 -0.884 0.109
y -0.884 6.803 -0.383
z 0.109 -0.383 4.329


<r2> (average value of r2) Å2
<r2> 185.096
(<r2>)1/2 13.605