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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**
 hartrees
Energy at 0K-1073.076658
Energy at 298.15K-1073.079189
HF Energy-1073.076658
Nuclear repulsion energy263.929324
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 mPW1PW91/6-311G**
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' 3186 3048 1.21      
2 A' 2981 2852 44.83      
3 A' 1868 1787 182.16      
4 A' 1408 1347 4.50      
5 A' 1227 1173 10.68      
6 A' 1072 1025 31.41      
7 A' 798 763 24.60      
8 A' 444 424 5.17      
9 A' 324 310 24.27      
10 A' 261 249 2.57      
11 A" 1267 1212 23.02      
12 A" 1033 988 21.46      
13 A" 740 708 139.49      
14 A" 279 267 3.87      
15 A" 88 84 7.89      

Unscaled Zero Point Vibrational Energy (zpe) 8487.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8120.0 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 mPW1PW91/6-311G**
ABC
0.10523 0.09561 0.05274

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.385 -0.019 0.000
C2 -0.171 1.398 0.000
H3 1.470 -0.002 0.000
Cl4 -0.171 -0.840 1.473
Cl5 -0.171 -0.840 -1.473
O6 0.542 2.355 0.000
H7 -1.275 1.454 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52231.08531.77571.77572.37952.2190
C21.52232.15682.67992.67991.19301.1059
H31.08532.15682.35902.35902.53333.1071
Cl41.77572.67992.35902.94603.59032.9416
Cl51.77572.67992.35902.94603.59032.9416
O62.37951.19302.53333.59033.59032.0283
H72.21901.10593.10712.94162.94162.0283

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.935 C1 C2 H7 114.269
C2 C1 H3 110.491 C2 C1 Cl4 108.457
C2 C1 Cl5 108.457 H3 C1 Cl4 108.670
H3 C1 Cl5 108.670 Cl4 C1 Cl5 112.099
O6 C2 H7 123.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.405      
2 C 0.255      
3 H 0.257      
4 Cl 0.008      
5 Cl 0.008      
6 O -0.252      
7 H 0.128      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.327 -0.552 0.000 0.642
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.062 -2.855 0.000
y -2.855 -48.599 0.000
z 0.000 0.000 -43.145
Traceless
 xyz
x 4.810 -2.855 0.000
y -2.855 -6.496 0.000
z 0.000 0.000 1.686
Polar
3z2-r23.371
x2-y27.537
xy-2.855
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.062 0.709 0.000
y 0.709 7.037 0.000
z 0.000 0.000 7.535


<r2> (average value of r2) Å2
<r2> 191.854
(<r2>)1/2 13.851

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-1073.073863
Energy at 298.15K 
HF Energy-1073.073863
Nuclear repulsion energy266.566907
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 mPW1PW91/6-311G**
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 3131 2995 5.51 81.49 0.20 0.33
2 A 2964 2836 56.21 144.48 0.32 0.48
3 A 1882 1801 158.02 15.73 0.52 0.68
4 A 1403 1342 16.25 3.61 0.50 0.66
5 A 1275 1220 17.22 4.11 0.70 0.83
6 A 1236 1183 10.33 8.21 0.74 0.85
7 A 1042 997 15.12 2.03 0.51 0.67
8 A 945 904 11.54 5.31 0.61 0.76
9 A 821 786 89.41 6.59 0.70 0.82
10 A 655 626 43.02 8.13 0.11 0.20
11 A 620 594 36.02 7.29 0.40 0.57
12 A 346 331 1.86 2.98 0.26 0.41
13 A 280 268 3.02 5.91 0.66 0.79
14 A 221 211 2.68 1.77 0.71 0.83
15 A 90 86 10.70 2.13 0.72 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8455.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8089.1 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 mPW1PW91/6-311G**
ABC
0.12466 0.08987 0.05531

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.097 -0.023 0.513
C2 -0.712 -1.281 0.193
H3 0.225 0.059 1.592
Cl4 1.733 -0.256 -0.167
Cl5 -0.678 1.446 -0.057
O6 -1.787 -1.282 -0.315
H7 -0.185 -2.206 0.497

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52931.08951.78731.75592.41292.2009
C21.52932.15132.67542.73891.18961.1070
H31.08952.15132.33832.33633.07952.5481
Cl41.78732.67542.33832.95363.67022.8145
Cl51.75592.73892.33632.95362.95713.7266
O62.41291.18963.07953.67022.95712.0201
H72.20091.10702.54812.81453.72662.0201

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.642 C1 C2 H7 112.213
C2 C1 H3 109.317 C2 C1 Cl4 107.290
C2 C1 Cl5 112.784 H3 C1 Cl4 106.188
H3 C1 Cl5 108.088 Cl4 C1 Cl5 112.936
O6 C2 H7 123.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.401      
2 C 0.239      
3 H 0.250      
4 Cl -0.004      
5 Cl 0.025      
6 O -0.235      
7 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.153 -0.881 1.985 2.459
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.873 -2.046 -1.210
y -2.046 -41.874 -1.538
z -1.210 -1.538 -40.549
Traceless
 xyz
x -6.662 -2.046 -1.210
y -2.046 2.337 -1.538
z -1.210 -1.538 4.325
Polar
3z2-r28.650
x2-y2-5.999
xy-2.046
xz-1.210
yz-1.538


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.994 -0.834 0.128
y -0.834 6.895 -0.393
z 0.128 -0.393 4.360


<r2> (average value of r2) Å2
<r2> 185.207
(<r2>)1/2 13.609