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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: BLYP/6-311G**

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 BLYP/6-311G**
 hartrees
Energy at 0K-1073.038197
Energy at 298.15K-1073.040520
HF Energy-1073.038197
Nuclear repulsion energy258.672588
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 BLYP/6-311G**
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' 3089 3077 0.93      
2 A' 2854 2843 57.26      
3 A' 1741 1734 157.01      
4 A' 1360 1355 3.35      
5 A' 1175 1171 13.06      
6 A' 994 990 35.77      
7 A' 725 722 23.85      
8 A' 410 408 5.31      
9 A' 309 308 23.83      
10 A' 241 240 1.72      
11 A" 1206 1202 22.18      
12 A" 978 974 18.47      
13 A" 621 619 164.71      
14 A" 268 267 4.95      
15 A" 89 88 6.43      

Unscaled Zero Point Vibrational Energy (zpe) 8029.0 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 7997.7 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 BLYP/6-311G**
ABC
0.10012 0.09254 0.05059

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.391 -0.009 0.000
C2 -0.174 1.423 0.000
H3 1.482 -0.008 0.000
Cl4 -0.174 -0.856 1.511
Cl5 -0.174 -0.856 -1.511
O6 0.551 2.392 0.000
H7 -1.287 1.477 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53941.09131.82181.82182.40632.2408
C21.53942.18882.73432.73431.20961.1142
H31.09132.18882.39652.39652.57473.1418
Cl41.82182.73432.39653.02243.65442.9937
Cl51.82182.73432.39653.02243.65442.9937
O62.40631.20962.57473.65443.65442.0525
H72.24081.11423.14182.99372.99372.0525

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.708 C1 C2 H7 114.271
C2 C1 H3 111.474 C2 C1 Cl4 108.583
C2 C1 Cl5 108.583 H3 C1 Cl4 108.070
H3 C1 Cl5 108.070 Cl4 C1 Cl5 112.095
O6 C2 H7 124.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.343      
2 C 0.224      
3 H 0.233      
4 Cl -0.005      
5 Cl -0.005      
6 O -0.212      
7 H 0.110      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.249 -0.393 0.000 0.466
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.745 -2.716 0.000
y -2.716 -48.782 0.000
z 0.000 0.000 -43.830
Traceless
 xyz
x 4.561 -2.716 0.000
y -2.716 -5.995 0.000
z 0.000 0.000 1.434
Polar
3z2-r22.868
x2-y27.037
xy-2.716
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.328 0.710 0.000
y 0.710 7.763 0.000
z 0.000 0.000 8.302


<r2> (average value of r2) Å2
<r2> 199.012
(<r2>)1/2 14.107

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-1073.034642
Energy at 298.15K 
HF Energy-1073.034642
Nuclear repulsion energy261.321717
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 BLYP/6-311G**
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 3032 3020 4.50 89.35 0.19 0.32
2 A 2825 2814 71.37 178.29 0.33 0.50
3 A 1760 1753 142.16 19.15 0.52 0.69
4 A 1354 1349 13.81 4.58 0.58 0.73
5 A 1215 1210 17.41 5.24 0.75 0.85
6 A 1173 1169 10.37 9.02 0.73 0.84
7 A 976 972 13.02 3.42 0.60 0.75
8 A 874 870 17.06 4.36 0.54 0.70
9 A 726 723 69.68 5.27 0.69 0.82
10 A 594 592 41.11 10.59 0.08 0.16
11 A 564 562 74.05 10.75 0.46 0.63
12 A 319 318 3.77 4.46 0.21 0.34
13 A 260 259 2.51 7.88 0.62 0.77
14 A 209 208 1.65 2.47 0.71 0.83
15 A 84 83 8.94 2.46 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 7981.4 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 7950.3 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 BLYP/6-311G**
ABC
0.11866 0.08673 0.05323

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -0.018 0.531
C2 -0.696 -1.317 0.217
H3 0.234 0.088 1.612
Cl4 1.773 -0.226 -0.173
Cl5 -0.734 1.464 -0.059
O6 -1.763 -1.363 -0.342
H7 -0.153 -2.224 0.578

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.55001.09551.83831.79452.44892.2201
C21.55002.18772.72762.79581.20501.1165
H31.09552.18772.37732.37123.14802.5623
Cl41.83832.72762.37733.02563.71792.8753
Cl51.79452.79582.37123.02563.02243.7878
O62.44891.20503.14803.71793.02242.0435
H72.22011.11652.56232.87533.78782.0435

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.999 C1 C2 H7 111.696
C2 C1 H3 110.394 C2 C1 Cl4 106.916
C2 C1 Cl5 113.228 H3 C1 Cl4 105.442
H3 C1 Cl5 107.810 Cl4 C1 Cl5 112.785
O6 C2 H7 123.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.342      
2 C 0.207      
3 H 0.228      
4 Cl -0.020      
5 Cl 0.013      
6 O -0.194      
7 H 0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.952 -0.820 2.005 2.366
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.068 -1.950 -1.196
y -1.950 -42.691 -1.588
z -1.196 -1.588 -41.137
Traceless
 xyz
x -6.153 -1.950 -1.196
y -1.950 1.911 -1.588
z -1.196 -1.588 4.242
Polar
3z2-r28.485
x2-y2-5.376
xy-1.950
xz-1.196
yz-1.588


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.724 -0.862 0.150
y -0.862 7.516 -0.457
z 0.150 -0.457 4.595


<r2> (average value of r2) Å2
<r2> 191.916
(<r2>)1/2 13.853