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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: PBEPBE/cc-pVDZ

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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-1072.486272
Energy at 298.15K-1072.488633
HF Energy-1072.486272
Nuclear repulsion energy260.794280
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 PBEPBE/cc-pVDZ
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' 3078 3061 0.57      
2 A' 2852 2835 57.94      
3 A' 1774 1764 154.46      
4 A' 1331 1323 2.34      
5 A' 1143 1137 8.88      
6 A' 1030 1024 25.71      
7 A' 746 742 24.40      
8 A' 423 420 3.84      
9 A' 307 305 22.72      
10 A' 244 242 2.08      
11 A" 1166 1159 18.84      
12 A" 964 959 15.95      
13 A" 680 676 139.32      
14 A" 268 266 3.49      
15 A" 85 85 4.86      

Unscaled Zero Point Vibrational Energy (zpe) 8044.8 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7998.1 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 PBEPBE/cc-pVDZ
ABC
0.10226 0.09396 0.05158

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.396 -0.020 0.000
C2 -0.173 1.402 0.000
H3 1.501 -0.013 0.000
Cl4 -0.173 -0.846 1.494
Cl5 -0.173 -0.846 -1.494
O6 0.541 2.382 0.000
H7 -1.299 1.436 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53121.10451.79981.79982.40622.2346
C21.53122.19142.69942.69941.21261.1269
H31.10452.19142.39312.39312.58033.1526
Cl41.79982.69942.39312.98823.62832.9515
Cl51.79982.69942.39312.98823.62832.9515
O62.40621.21262.58033.62833.62832.0690
H72.23461.12693.15262.95152.95152.0690

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.131 C1 C2 H7 113.556
C2 C1 H3 111.466 C2 C1 Cl4 107.997
C2 C1 Cl5 107.997 H3 C1 Cl4 108.593
H3 C1 Cl5 108.593 Cl4 C1 Cl5 112.227
O6 C2 H7 124.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.183      
2 C 0.211      
3 H 0.121      
4 Cl -0.020      
5 Cl -0.020      
6 O -0.134      
7 H 0.025      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.181 -0.586 0.000 0.613
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.564 -2.319 0.000
y -2.319 -47.190 0.000
z 0.000 0.000 -42.166
Traceless
 xyz
x 4.114 -2.319 0.000
y -2.319 -5.825 0.000
z 0.000 0.000 1.711
Polar
3z2-r23.422
x2-y26.626
xy-2.319
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.270 0.610 0.000
y 0.610 7.319 0.000
z 0.000 0.000 7.530


<r2> (average value of r2) Å2
<r2> 194.974
(<r2>)1/2 13.963

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-1072.483210
Energy at 298.15K 
HF Energy-1072.483210
Nuclear repulsion energy263.535004
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 PBEPBE/cc-pVDZ
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 3023 3006 3.60 99.20 0.18 0.31
2 A 2832 2816 70.58 170.22 0.32 0.48
3 A 1792 1782 135.72 17.19 0.46 0.63
4 A 1328 1320 10.73 5.52 0.63 0.77
5 A 1194 1187 13.18 4.56 0.74 0.85
6 A 1139 1133 9.07 9.48 0.73 0.85
7 A 984 978 12.18 1.95 0.64 0.78
8 A 892 886 9.16 6.09 0.60 0.75
9 A 763 759 81.27 4.41 0.67 0.80
10 A 622 618 38.83 9.55 0.09 0.16
11 A 590 587 43.74 7.74 0.44 0.61
12 A 326 324 2.30 3.54 0.21 0.35
13 A 264 262 2.95 7.17 0.64 0.78
14 A 209 208 1.80 1.89 0.70 0.82
15 A 89 88 6.91 2.25 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 8022.6 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7976.1 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 PBEPBE/cc-pVDZ
ABC
0.12143 0.08820 0.05433

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.096 -0.012 0.530
C2 -0.678 -1.306 0.215
H3 0.242 0.091 1.624
Cl4 1.755 -0.219 -0.174
Cl5 -0.732 1.444 -0.059
O6 -1.753 -1.349 -0.336
H7 -0.116 -2.221 0.562

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54011.10861.81341.77612.44042.2186
C21.54012.18712.69272.76411.20851.1284
H31.10862.18712.37072.36863.14522.5693
Cl41.81342.69272.37072.99373.68872.8369
Cl51.77612.76412.36862.99372.98663.7677
O62.44041.20853.14523.68872.98662.0604
H72.21861.12842.56932.83693.76772.0604

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.776 C1 C2 H7 111.563
C2 C1 H3 110.260 C2 C1 Cl4 106.546
C2 C1 Cl5 112.731 H3 C1 Cl4 105.916
H3 C1 Cl5 108.151 Cl4 C1 Cl5 113.024
O6 C2 H7 123.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.211      
2 C 0.206      
3 H 0.133      
4 Cl -0.035      
5 Cl -0.002      
6 O -0.116      
7 H 0.025      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.994 -0.629 1.815 2.163
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.117 -1.958 -1.056
y -1.958 -41.572 -1.423
z -1.056 -1.423 -39.936
Traceless
 xyz
x -5.363 -1.958 -1.056
y -1.958 1.455 -1.423
z -1.056 -1.423 3.908
Polar
3z2-r27.817
x2-y2-4.545
xy-1.958
xz-1.056
yz-1.423


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.081 -0.725 0.211
y -0.725 7.086 -0.396
z 0.211 -0.396 4.475


<r2> (average value of r2) Å2
<r2> 187.876
(<r2>)1/2 13.707