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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-57.188868
Energy at 298.15K-57.191565
HF Energy-57.188868
Nuclear repulsion energy84.694986
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 HF/CEP-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' 3414 3066 4.38      
2 A' 3263 2930 49.79      
3 A' 2023 1817 258.49      
4 A' 1512 1358 11.97      
5 A' 1343 1206 22.24      
6 A' 1174 1055 24.57      
7 A' 860 772 38.13      
8 A' 469 421 7.26      
9 A' 351 315 32.33      
10 A' 274 247 2.40      
11 A" 1370 1230 48.26      
12 A" 1127 1012 25.77      
13 A" 835 749 143.79      
14 A" 302 271 3.87      
15 A" 89 80 13.92      

Unscaled Zero Point Vibrational Energy (zpe) 9203.0 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 8264.3 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 HF/CEP-31G*
ABC
0.10517 0.09452 0.05242

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.388 -0.017 0.000
C2 -0.173 1.413 0.000
H3 1.467 -0.001 0.000
Cl4 -0.173 -0.846 1.473
Cl5 -0.173 -0.846 -1.473
O6 0.547 2.364 0.000
H7 -1.266 1.485 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53581.07931.78091.78092.38622.2348
C21.53582.16482.69682.69681.19271.0961
H31.07932.16482.36092.36092.53703.1113
Cl41.78092.69682.36092.94623.60432.9669
Cl51.78092.69682.36092.94623.60432.9669
O62.38621.19272.53703.60433.60432.0151
H72.23481.09613.11132.96692.96692.0151

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.463 C1 C2 H7 115.211
C2 C1 H3 110.535 C2 C1 Cl4 108.569
C2 C1 Cl5 108.569 H3 C1 Cl4 108.777
H3 C1 Cl5 108.777 Cl4 C1 Cl5 111.619
O6 C2 H7 123.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.001      
2 C -0.051      
3 H 0.231      
4 Cl -0.103      
5 Cl -0.103      
6 O -0.150      
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
  -0.591 -0.772 0.000 0.972
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.332 -3.628 0.000
y -3.628 -48.904 0.000
z 0.000 0.000 -42.136
Traceless
 xyz
x 6.188 -3.628 0.000
y -3.628 -8.169 0.000
z 0.000 0.000 1.982
Polar
3z2-r23.963
x2-y29.571
xy-3.628
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.531 0.872 0.000
y 0.872 6.314 0.000
z 0.000 0.000 6.912


<r2> (average value of r2) Å2
<r2> 117.952
(<r2>)1/2 10.861

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-57.185195
Energy at 298.15K 
HF Energy-57.185195
Nuclear repulsion energy85.286742
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 HF/CEP-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 3363 3020 12.64 93.08 0.20 0.33
2 A 3243 2912 64.23 108.59 0.33 0.50
3 A 2034 1827 228.93 19.17 0.38 0.55
4 A 1512 1358 30.09 2.69 0.67 0.80
5 A 1412 1268 11.46 4.60 0.75 0.86
6 A 1356 1218 29.43 8.31 0.72 0.84
7 A 1144 1027 10.37 3.04 0.43 0.60
8 A 1028 923 9.88 6.23 0.59 0.74
9 A 913 820 109.30 13.14 0.73 0.84
10 A 700 629 49.41 13.77 0.09 0.17
11 A 656 589 38.13 7.59 0.55 0.71
12 A 373 335 1.12 4.38 0.27 0.42
13 A 295 265 4.49 5.66 0.66 0.79
14 A 234 210 3.92 1.61 0.72 0.84
15 A 86 77 18.63 1.67 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 9174.2 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 8238.5 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 HF/CEP-31G*
ABC
0.12380 0.08904 0.05461

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.094 -0.037 0.509
C2 -0.766 -1.270 0.164
H3 0.206 0.026 1.584
Cl4 1.731 -0.313 -0.159
Cl5 -0.613 1.478 -0.058
O6 -1.864 -1.220 -0.290
H7 -0.266 -2.218 0.401

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54281.08281.78941.76542.42382.2135
C21.54282.15482.69432.76121.18951.0976
H31.08282.15482.34072.33973.05842.5809
Cl41.78942.69432.34072.95193.71082.8171
Cl51.76542.76122.33972.95192.98273.7405
O62.42381.18953.05843.71082.98272.0070
H72.21351.09762.58092.81713.74052.0070

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.508 C1 C2 H7 112.839
C2 C1 H3 109.050 C2 C1 Cl4 107.681
C2 C1 Cl5 112.984 H3 C1 Cl4 106.561
H3 C1 Cl5 108.059 Cl4 C1 Cl5 112.277
O6 C2 H7 122.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.011      
2 C -0.048      
3 H 0.202      
4 Cl -0.112      
5 Cl -0.074      
6 O -0.126      
7 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.526 -1.125 2.164 2.877
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.317 -2.389 -1.426
y -2.389 -40.139 -1.732
z -1.426 -1.732 -38.912
Traceless
 xyz
x -8.791 -2.389 -1.426
y -2.389 3.475 -1.732
z -1.426 -1.732 5.316
Polar
3z2-r210.632
x2-y2-8.178
xy-2.389
xz-1.426
yz-1.732


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.370 -0.833 0.043
y -0.833 6.167 -0.309
z 0.043 -0.309 4.049


<r2> (average value of r2) Å2
<r2> 114.289
(<r2>)1/2 10.691