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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HF/CEP-121G*

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-121G*
 hartrees
Energy at 0K-57.196010
Energy at 298.15K-57.198727
HF Energy-57.196010
Nuclear repulsion energy84.869607
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-121G*
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' 3378 3052 2.56      
2 A' 3222 2911 40.31      
3 A' 1995 1802 248.13      
4 A' 1523 1375 9.23      
5 A' 1346 1216 21.43      
6 A' 1166 1053 22.45      
7 A' 858 775 37.87      
8 A' 470 425 7.18      
9 A' 353 319 31.76      
10 A' 274 247 2.39      
11 A" 1377 1244 45.46      
12 A" 1127 1018 21.32      
13 A" 828 748 142.80      
14 A" 304 275 3.17      
15 A" 90 81 12.83      

Unscaled Zero Point Vibrational Energy (zpe) 9155.0 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 8270.7 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 HF/CEP-121G*
ABC
0.10522 0.09501 0.05256

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.388 -0.015 0.000
C2 -0.172 1.410 0.000
H3 1.463 -0.000 0.000
Cl4 -0.172 -0.844 1.473
Cl5 -0.172 -0.844 -1.473
O6 0.544 2.357 0.000
H7 -1.262 1.482 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53111.07571.78071.78072.37712.2276
C21.53112.15942.69312.69311.18681.0927
H31.07572.15942.35712.35712.53023.1023
Cl41.78072.69312.35712.94613.59592.9612
Cl51.78072.69312.35712.94613.59592.9612
O62.37711.18682.53023.59593.59592.0070
H72.22761.09273.10232.96122.96122.0070

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.479 C1 C2 H7 115.182
C2 C1 H3 110.649 C2 C1 Cl4 108.584
C2 C1 Cl5 108.584 H3 C1 Cl4 108.699
H3 C1 Cl5 108.699 Cl4 C1 Cl5 111.635
O6 C2 H7 123.340
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.076      
2 C 0.196      
3 H 0.256      
4 Cl -0.106      
5 Cl -0.106      
6 O -0.325      
7 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.474 -0.789 0.000 0.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.491 -3.587 0.000
y -3.587 -48.553 0.000
z 0.000 0.000 -42.095
Traceless
 xyz
x 5.833 -3.587 0.000
y -3.587 -7.760 0.000
z 0.000 0.000 1.927
Polar
3z2-r23.855
x2-y29.062
xy-3.587
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.239 0.757 0.000
y 0.757 6.818 0.000
z 0.000 0.000 7.241


<r2> (average value of r2) Å2
<r2> 117.578
(<r2>)1/2 10.843

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-57.192160
Energy at 298.15K 
HF Energy-57.192160
Nuclear repulsion energy85.465907
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-121G*
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 3324 3003 9.06 74.85 0.22 0.36
2 A 3198 2889 50.98 112.87 0.32 0.49
3 A 2005 1811 214.74 19.62 0.40 0.57
4 A 1521 1374 27.44 2.91 0.60 0.75
5 A 1413 1276 11.81 3.68 0.74 0.85
6 A 1362 1230 26.87 8.18 0.73 0.85
7 A 1142 1031 9.08 2.81 0.53 0.69
8 A 1024 925 11.12 6.58 0.59 0.74
9 A 907 819 104.38 11.53 0.73 0.84
10 A 699 632 50.72 14.20 0.10 0.18
11 A 657 594 37.84 6.90 0.49 0.66
12 A 373 337 1.00 3.65 0.22 0.36
13 A 295 266 4.53 4.52 0.64 0.78
14 A 234 212 3.85 1.36 0.72 0.84
15 A 84 76 16.60 1.92 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 9118.1 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 8237.3 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-121G*
ABC
0.12406 0.08937 0.05480

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.093 -0.038 0.509
C2 -0.756 -1.274 0.165
H3 0.205 0.029 1.581
Cl4 1.731 -0.301 -0.159
Cl5 -0.625 1.472 -0.058
O6 -1.847 -1.231 -0.292
H7 -0.253 -2.215 0.407

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53871.07961.78901.76532.41412.2073
C21.53872.15022.69062.75811.18341.0943
H31.07962.15022.33822.33623.04982.5732
Cl41.78902.69062.33822.95093.69942.8149
Cl51.76532.75812.33622.95092.97523.7350
O62.41411.18343.04983.69942.97521.9993
H72.20731.09432.57322.81493.73501.9993

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.446 C1 C2 H7 112.841
C2 C1 H3 109.158 C2 C1 Cl4 107.677
C2 C1 Cl5 113.007 H3 C1 Cl4 106.563
H3 C1 Cl5 107.967 Cl4 C1 Cl5 112.246
O6 C2 H7 122.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.076      
2 C 0.173      
3 H 0.242      
4 Cl -0.114      
5 Cl -0.082      
6 O -0.305      
7 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.466 -1.050 2.156 2.810
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.007 -2.267 -1.380
y -2.267 -40.302 -1.660
z -1.380 -1.660 -38.974
Traceless
 xyz
x -8.370 -2.267 -1.380
y -2.267 3.189 -1.660
z -1.380 -1.660 5.181
Polar
3z2-r210.362
x2-y2-7.706
xy-2.267
xz-1.380
yz-1.660


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.759 -0.781 0.130
y -0.781 6.714 -0.300
z 0.130 -0.300 4.633


<r2> (average value of r2) Å2
<r2> 113.932
(<r2>)1/2 10.674