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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-1070.826835
Energy at 298.15K-1070.829571
HF Energy-1070.826835
Nuclear repulsion energy265.589415
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/Def2TZVPP
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' 3337 3024 1.88      
2 A' 3163 2867 32.28      
3 A' 2016 1827 244.83      
4 A' 1522 1380 7.19      
5 A' 1345 1219 13.24      
6 A' 1157 1048 25.69      
7 A' 855 775 33.26      
8 A' 474 429 6.51      
9 A' 357 323 27.74      
10 A' 275 249 1.99      
11 A" 1361 1234 32.18      
12 A" 1137 1031 16.97      
13 A" 812 736 123.96      
14 A" 310 281 4.15      
15 A" 91 83 11.63      

Unscaled Zero Point Vibrational Energy (zpe) 9104.8 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 8252.6 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/Def2TZVPP
ABC
0.10684 0.09639 0.05333

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.385 -0.013 0.000
C2 -0.170 1.399 0.000
H3 1.457 0.001 0.000
Cl4 -0.170 -0.838 1.460
Cl5 -0.170 -0.838 -1.460
O6 0.534 2.339 0.000
H7 -1.257 1.470 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51761.07211.76691.76692.35712.2132
C21.51762.14532.67192.67191.17451.0899
H31.07212.14532.34212.34212.51373.0866
Cl41.76692.67192.34212.92083.56732.9401
Cl51.76692.67192.34212.92083.56732.9401
O62.35711.17452.51373.56733.56731.9914
H72.21321.08993.08662.94012.94011.9914

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.709 C1 C2 H7 115.183
C2 C1 H3 110.692 C2 C1 Cl4 108.643
C2 C1 Cl5 108.643 H3 C1 Cl4 108.689
H3 C1 Cl5 108.689 Cl4 C1 Cl5 111.492
O6 C2 H7 123.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.168      
2 C 0.239      
3 H 0.103      
4 Cl -0.106      
5 Cl -0.106      
6 O -0.350      
7 H 0.052      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.488 -0.921 0.000 1.042
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.791 -3.456 0.000
y -3.456 -49.544 0.000
z 0.000 0.000 -43.081
Traceless
 xyz
x 5.521 -3.456 0.000
y -3.456 -7.608 0.000
z 0.000 0.000 2.087
Polar
3z2-r24.174
x2-y28.753
xy-3.456
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.795 0.695 0.000
y 0.695 7.429 0.000
z 0.000 0.000 7.752


<r2> (average value of r2) Å2
<r2> 190.148
(<r2>)1/2 13.789

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-1070.823297
Energy at 298.15K 
HF Energy-1070.823297
Nuclear repulsion energy268.159014
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/Def2TZVPP
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 3279 2972 6.59 71.51 0.19 0.32
2 A 3142 2848 45.15 110.96 0.29 0.45
3 A 2027 1837 206.31 17.95 0.41 0.58
4 A 1522 1380 22.95 2.54 0.37 0.54
5 A 1404 1273 7.96 3.02 0.75 0.86
6 A 1345 1219 18.73 5.16 0.71 0.83
7 A 1145 1038 9.83 2.27 0.47 0.64
8 A 1028 932 10.92 3.60 0.65 0.79
9 A 897 813 86.90 9.26 0.74 0.85
10 A 695 630 48.59 12.59 0.12 0.22
11 A 665 603 34.93 6.59 0.42 0.59
12 A 376 341 1.36 2.72 0.17 0.29
13 A 297 269 4.17 3.31 0.62 0.77
14 A 237 215 3.72 1.11 0.70 0.83
15 A 91 83 14.80 1.47 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 9074.6 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 8225.2 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/Def2TZVPP
ABC
0.12535 0.09119 0.05580

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.091 -0.034 0.507
C2 -0.751 -1.263 0.178
H3 0.207 0.034 1.575
Cl4 1.714 -0.297 -0.161
Cl5 -0.623 1.462 -0.057
O6 -1.818 -1.231 -0.304
H7 -0.258 -2.196 0.456

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52501.07671.77551.75032.39392.1907
C21.52502.13322.66952.73721.17071.0922
H31.07672.13322.32332.32123.03792.5384
Cl41.77552.66952.32332.92713.65612.8064
Cl51.75032.73722.32122.92712.95603.7117
O62.39391.17073.03793.65612.95601.9858
H72.19071.09222.53842.80643.71171.9858

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.733 C1 C2 H7 112.610
C2 C1 H3 108.936 C2 C1 Cl4 107.716
C2 C1 Cl5 113.202 H3 C1 Cl4 106.500
H3 C1 Cl5 108.009 Cl4 C1 Cl5 112.231
O6 C2 H7 122.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.166      
2 C 0.220      
3 H 0.081      
4 Cl -0.114      
5 Cl -0.072      
6 O -0.329      
7 H 0.049      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.488 -0.889 2.089 2.714
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.746 -2.257 -1.439
y -2.257 -41.602 -1.689
z -1.439 -1.689 -40.287
Traceless
 xyz
x -7.802 -2.257 -1.439
y -2.257 2.915 -1.689
z -1.439 -1.689 4.887
Polar
3z2-r29.774
x2-y2-7.144
xy-2.257
xz-1.439
yz-1.689


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.234 -0.661 0.137
y -0.661 7.241 -0.264
z 0.137 -0.264 5.326


<r2> (average value of r2) Å2
<r2> 183.724
(<r2>)1/2 13.555