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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-57.072410
Energy at 298.15K-57.075072
HF Energy-57.072410
Nuclear repulsion energy83.371280
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' 3370 3075 0.24      
2 A' 3261 2976 21.39      
3 A' 1879 1714 171.37      
4 A' 1513 1381 12.69      
5 A' 1348 1230 23.73      
6 A' 1178 1075 17.62      
7 A' 820 748 42.01      
8 A' 451 412 8.55      
9 A' 344 314 40.28      
10 A' 266 242 2.35      
11 A" 1359 1240 37.17      
12 A" 1118 1020 29.54      
13 A" 752 687 138.08      
14 A" 300 274 2.99      
15 A" 90 82 17.28      

Unscaled Zero Point Vibrational Energy (zpe) 9024.2 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 8234.6 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 HF/CEP-121G
ABC
0.10002 0.09206 0.05040

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 0.394 0.012 0.000
C2 -0.176 1.423 0.000
H3 1.467 0.014 0.000
Cl4 -0.176 -0.861 1.512
Cl5 -0.176 -0.861 -1.512
O6 0.558 2.394 0.000
H7 -1.257 1.504 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52161.07331.83661.83662.38792.2254
C21.52162.16422.73912.73911.21711.0845
H31.07332.16422.39832.39832.54783.1051
Cl41.83662.73912.39833.02473.66333.0083
Cl51.83662.73912.39833.02473.66333.0083
O62.38791.21712.54783.66333.66332.0214
H72.22541.08453.10513.00833.00832.0214

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 120.959 C1 C2 H7 116.277
C2 C1 H3 111.861 C2 C1 Cl4 108.938
C2 C1 Cl5 108.938 H3 C1 Cl4 108.126
H3 C1 Cl5 108.126 Cl4 C1 Cl5 110.860
O6 C2 H7 122.764
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 -0.526      
2 C 0.221      
3 H 0.276      
4 Cl 0.045      
5 Cl 0.045      
6 O -0.227      
7 H 0.165      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.474 -0.568 0.000 0.740
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.942 -4.507 0.000
y -4.507 -50.821 0.000
z 0.000 0.000 -44.167
Traceless
 xyz
x 7.552 -4.507 0.000
y -4.507 -8.767 0.000
z 0.000 0.000 1.215
Polar
3z2-r22.430
x2-y210.879
xy-4.507
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.545 1.137 0.000
y 1.137 6.450 0.000
z 0.000 0.000 7.433


<r2> (average value of r2) Å2
<r2> 122.010
(<r2>)1/2 11.046

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-57.068440
Energy at 298.15K 
HF Energy-57.068440
Nuclear repulsion energy83.986828
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 3323 3032 5.18 78.86 0.18 0.31
2 A 3232 2949 23.44 105.93 0.33 0.50
3 A 1886 1721 157.40 28.69 0.33 0.49
4 A 1518 1386 24.84 3.66 0.64 0.78
5 A 1392 1271 8.71 7.31 0.63 0.77
6 A 1348 1230 19.80 14.82 0.70 0.82
7 A 1136 1037 9.93 1.92 0.67 0.80
8 A 1029 939 3.58 10.27 0.56 0.72
9 A 861 786 103.70 17.85 0.73 0.84
10 A 660 602 49.91 24.52 0.13 0.23
11 A 625 570 45.66 14.75 0.50 0.66
12 A 367 335 1.22 7.60 0.27 0.42
13 A 282 258 5.72 7.26 0.64 0.78
14 A 231 211 4.27 2.53 0.73 0.84
15 A 81 74 22.91 2.38 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8985.4 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 8199.1 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 HF/CEP-121G
ABC
0.12062 0.08509 0.05251

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 0.080 -0.060 0.519
C2 -0.712 -1.314 0.154
H3 0.195 0.019 1.586
Cl4 1.789 -0.250 -0.157
Cl5 -0.700 1.478 -0.060
O6 -1.843 -1.301 -0.286
H7 -0.180 -2.242 0.347

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52811.07681.84751.81852.42662.2044
C21.52812.15652.73642.80051.21351.0867
H31.07682.15652.37772.37473.06612.6052
Cl41.84752.73642.37773.03163.78372.8462
Cl51.81852.80052.37473.03163.01383.7780
O62.42661.21353.06613.78373.01382.0127
H72.20441.08672.60522.84623.77802.0127

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.127 C1 C2 H7 113.865
C2 C1 H3 110.565 C2 C1 Cl4 107.946
C2 C1 Cl5 113.326 H3 C1 Cl4 105.764
H3 C1 Cl5 107.423 Cl4 C1 Cl5 111.567
O6 C2 H7 121.992
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 -0.541      
2 C 0.205      
3 H 0.267      
4 Cl 0.031      
5 Cl 0.080      
6 O -0.207      
7 H 0.164      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.608 -1.355 2.509 3.274
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -50.902 -2.484 -1.378
y -2.484 -41.282 -1.673
z -1.378 -1.673 -39.398
Traceless
 xyz
x -10.562 -2.484 -1.378
y -2.484 3.868 -1.673
z -1.378 -1.673 6.694
Polar
3z2-r213.387
x2-y2-9.620
xy-2.484
xz-1.378
yz-1.673


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.064 -1.076 0.092
y -1.076 6.208 -0.374
z 0.092 -0.374 3.909


<r2> (average value of r2) Å2
<r2> 118.075
(<r2>)1/2 10.866