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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: PBEPBE/cc-pVTZ

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 PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-1072.566637
Energy at 298.15K-1072.569002
HF Energy-1072.566637
Nuclear repulsion energy262.050259
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 PBEPBE/cc-pVTZ
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' 3080 3059 0.63      
2 A' 2853 2834 49.36      
3 A' 1761 1749 164.54      
4 A' 1346 1337 1.27      
5 A' 1162 1154 6.81      
6 A' 1024 1017 29.53      
7 A' 749 744 20.56      
8 A' 424 421 3.90      
9 A' 307 305 22.02      
10 A' 240 239 2.19      
11 A" 1182 1174 16.56      
12 A" 967 960 17.31      
13 A" 677 673 127.83      
14 A" 265 263 4.58      
15 A" 85 84 5.55      

Unscaled Zero Point Vibrational Energy (zpe) 8061.7 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 8006.0 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 PBEPBE/cc-pVTZ
ABC
0.10315 0.09491 0.05206

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.397 -0.023 0.000
C2 -0.172 1.394 0.000
H3 1.490 -0.020 0.000
Cl4 -0.172 -0.842 1.488
Cl5 -0.172 -0.842 -1.488
O6 0.536 2.372 0.000
H7 -1.287 1.433 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52631.09291.79091.79092.39882.2256
C21.52632.18152.68512.68511.20741.1157
H31.09292.18152.37682.37682.57513.1337
Cl41.79092.68512.37682.97563.61122.9376
Cl51.79092.68512.37682.97563.61122.9376
O62.39881.20742.57513.61123.61122.0504
H72.22561.11573.13372.93762.93762.0504

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.250 C1 C2 H7 113.885
C2 C1 H3 111.726 C2 C1 Cl4 107.820
C2 C1 Cl5 107.820 H3 C1 Cl4 108.581
H3 C1 Cl5 108.581 Cl4 C1 Cl5 112.354
O6 C2 H7 123.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.014      
2 C 0.142      
3 H 0.139      
4 Cl -0.072      
5 Cl -0.072      
6 O -0.186      
7 H 0.064      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.270 -0.829 0.000 0.872
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.848 -2.648 0.000
y -2.648 -48.037 0.000
z 0.000 0.000 -42.510
Traceless
 xyz
x 4.426 -2.648 0.000
y -2.648 -6.358 0.000
z 0.000 0.000 1.933
Polar
3z2-r23.865
x2-y27.189
xy-2.648
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.203 0.599 0.000
y 0.599 8.445 0.000
z 0.000 0.000 8.556


<r2> (average value of r2) Å2
<r2> 193.711
(<r2>)1/2 13.918

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-1072.563147
Energy at 298.15K 
HF Energy-1072.563147
Nuclear repulsion energy264.757070
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 PBEPBE/cc-pVTZ
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 3024 3003 4.30 89.83 0.16 0.28
2 A 2833 2814 64.60 163.78 0.30 0.47
3 A 1778 1766 138.78 19.87 0.46 0.63
4 A 1342 1333 9.74 4.33 0.45 0.62
5 A 1205 1197 12.79 3.24 0.75 0.86
6 A 1154 1146 7.46 6.46 0.73 0.84
7 A 983 977 14.72 1.62 0.55 0.71
8 A 893 887 10.38 4.08 0.57 0.73
9 A 757 752 71.22 4.69 0.67 0.81
10 A 621 617 35.22 10.00 0.08 0.14
11 A 593 589 44.34 7.61 0.42 0.59
12 A 323 321 2.49 3.00 0.16 0.28
13 A 261 260 3.40 5.79 0.61 0.76
14 A 207 206 1.98 1.65 0.70 0.82
15 A 85 84 7.78 1.80 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 8030.1 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 7974.6 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 PBEPBE/cc-pVTZ
ABC
0.12127 0.08966 0.05490

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.093 -0.004 0.532
C2 -0.665 -1.303 0.225
H3 0.240 0.104 1.614
Cl4 1.741 -0.213 -0.175
Cl5 -0.735 1.440 -0.060
O6 -1.724 -1.365 -0.342
H7 -0.111 -2.203 0.588

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53481.09721.80601.76632.43312.2091
C21.53482.17402.67172.75831.20341.1172
H31.09722.17402.35712.35293.13742.5489
Cl41.80602.67172.35712.97983.65622.8239
Cl51.76632.75832.35292.97982.98793.7520
O62.43311.20343.13743.65622.98792.0417
H72.20911.11722.54892.82393.75202.0417

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.953 C1 C2 H7 111.851
C2 C1 H3 110.275 C2 C1 Cl4 105.922
C2 C1 Cl5 113.162 H3 C1 Cl4 105.972
H3 C1 Cl5 108.226 Cl4 C1 Cl5 113.045
O6 C2 H7 123.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.029      
2 C 0.125      
3 H 0.143      
4 Cl -0.084      
5 Cl -0.053      
6 O -0.168      
7 H 0.067      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.170 -0.538 1.908 2.302
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.741 -2.178 -1.200
y -2.178 -41.967 -1.609
z -1.200 -1.609 -40.243
Traceless
 xyz
x -5.636 -2.178 -1.200
y -2.178 1.524 -1.609
z -1.200 -1.609 4.112
Polar
3z2-r28.223
x2-y2-4.774
xy-2.178
xz-1.200
yz-1.609


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.117 -0.601 0.218
y -0.601 8.097 -0.342
z 0.218 -0.342 5.533


<r2> (average value of r2) Å2
<r2> 186.598
(<r2>)1/2 13.660