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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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 B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-1073.147685
Energy at 298.15K-1073.150152
HF Energy-1073.147685
Nuclear repulsion energy262.524902
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 B3LYPultrafine/aug-cc-pVTZ
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' 3161 3058 1.44      
2 A' 2955 2859 33.96      
3 A' 1811 1752 189.04      
4 A' 1399 1353 1.83      
5 A' 1221 1182 7.82      
6 A' 1052 1018 28.89      
7 A' 770 745 21.49      
8 A' 434 419 4.50      
9 A' 323 312 22.66      
10 A' 248 240 1.89      
11 A" 1232 1192 20.53      
12 A" 1013 980 17.80      
13 A" 690 668 122.35      
14 A" 279 270 5.28      
15 A" 88 85 7.82      

Unscaled Zero Point Vibrational Energy (zpe) 8336.6 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 8065.6 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 B3LYPultrafine/aug-cc-pVTZ
ABC
0.10358 0.09505 0.05217

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.386 -0.018 0.000
C2 -0.171 1.404 0.000
H3 1.469 -0.003 0.000
Cl4 -0.171 -0.844 1.483
Cl5 -0.171 -0.844 -1.483
O6 0.541 2.364 0.000
H7 -1.273 1.462 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52681.08321.78701.78702.38702.2236
C21.52682.16072.69322.69321.19531.1041
H31.08322.16072.36592.36592.54293.1095
Cl41.78702.69322.36592.96693.60552.9556
Cl51.78702.69322.36592.96693.60552.9556
O62.38701.19532.54293.60553.60552.0259
H72.22361.10413.10952.95562.95562.0259

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.078 C1 C2 H7 114.430
C2 C1 H3 110.613 C2 C1 Cl4 108.472
C2 C1 Cl5 108.472 H3 C1 Cl4 108.535
H3 C1 Cl5 108.535 Cl4 C1 Cl5 112.224
O6 C2 H7 123.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.315      
2 C 0.100      
3 H 0.197      
4 Cl -0.240      
5 Cl -0.240      
6 O -0.557      
7 H 0.426      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.384 -0.928 0.000 1.004
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.198 -3.105 0.000
y -3.105 -49.085 0.000
z 0.000 0.000 -43.014
Traceless
 xyz
x 4.851 -3.105 0.000
y -3.105 -6.979 0.000
z 0.000 0.000 2.127
Polar
3z2-r24.255
x2-y27.887
xy-3.105
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.306 0.613 0.000
y 0.613 9.359 0.000
z 0.000 0.000 9.417


<r2> (average value of r2) Å2
<r2> 193.690
(<r2>)1/2 13.917

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-1073.144120
Energy at 298.15K 
HF Energy-1073.144120
Nuclear repulsion energy265.157008
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 B3LYPultrafine/aug-cc-pVTZ
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 3105 3004 5.02 80.00 0.15 0.26
2 A 2931 2836 47.99 141.06 0.28 0.44
3 A 1828 1769 155.44 21.23 0.41 0.58
4 A 1396 1351 12.93 2.83 0.36 0.53
5 A 1262 1221 9.89 2.32 0.73 0.85
6 A 1208 1169 10.41 4.87 0.66 0.79
7 A 1023 989 13.90 1.97 0.39 0.56
8 A 925 895 10.49 2.82 0.54 0.70
9 A 781 755 69.83 5.39 0.70 0.82
10 A 631 610 35.28 14.72 0.07 0.13
11 A 604 584 45.41 7.16 0.45 0.62
12 A 336 325 2.34 3.87 0.11 0.20
13 A 269 260 3.49 3.51 0.58 0.73
14 A 215 208 2.51 1.11 0.66 0.79
15 A 85 83 10.01 1.34 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8299.0 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 8029.3 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 B3LYPultrafine/aug-cc-pVTZ
ABC
0.12198 0.08957 0.05485

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.089 -0.018 0.524
C2 -0.694 -1.294 0.210
H3 0.226 0.077 1.598
Cl4 1.741 -0.238 -0.170
Cl5 -0.704 1.451 -0.059
O6 -1.757 -1.328 -0.332
H7 -0.164 -2.204 0.547

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52981.08681.80471.76832.42002.2011
C21.52982.15692.68062.75841.19401.1053
H31.08682.15692.34912.34463.10342.5420
Cl41.80472.68062.34912.97373.66682.8301
Cl51.76832.75842.34462.97372.98393.7443
O62.42001.19403.10343.66682.98392.0192
H72.20111.10532.54202.83013.74432.0192

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.904 C1 C2 H7 112.294
C2 C1 H3 109.886 C2 C1 Cl4 106.716
C2 C1 Cl5 113.318 H3 C1 Cl4 105.988
H3 C1 Cl5 108.019 Cl4 C1 Cl5 112.660
O6 C2 H7 122.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.224      
2 C 0.102      
3 H 0.193      
4 Cl -0.228      
5 Cl -0.191      
6 O -0.506      
7 H 0.405      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.317 -0.648 1.986 2.470
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.915 -2.281 -1.385
y -2.281 -42.204 -1.737
z -1.385 -1.737 -40.586
Traceless
 xyz
x -6.520 -2.281 -1.385
y -2.281 2.047 -1.737
z -1.385 -1.737 4.473
Polar
3z2-r28.947
x2-y2-5.711
xy-2.281
xz-1.385
yz-1.737


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.000 -0.522 0.221
y -0.522 8.988 -0.225
z 0.221 -0.225 6.750


<r2> (average value of r2) Å2
<r2> 186.825
(<r2>)1/2 13.668