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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: PBEPBE/6-31G**

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/6-31G**
 hartrees
Energy at 0K-1072.434035
Energy at 298.15K-1072.436378
HF Energy-1072.434035
Nuclear repulsion energy260.778131
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/6-31G**
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' 3097 3055 0.42      
2 A' 2884 2845 52.78      
3 A' 1783 1758 141.46      
4 A' 1359 1341 2.60      
5 A' 1168 1152 7.94      
6 A' 1027 1013 28.02      
7 A' 750 739 24.82      
8 A' 422 416 3.85      
9 A' 309 305 24.45      
10 A' 246 243 2.65      
11 A" 1206 1190 21.92      
12 A" 973 959 18.63      
13 A" 679 670 146.04      
14 A" 261 257 3.61      
15 A" 81 79 5.93      

Unscaled Zero Point Vibrational Energy (zpe) 8122.0 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 8010.7 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 PBEPBE/6-31G**
ABC
0.10219 0.09390 0.05153

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.389 -0.021 0.000
C2 -0.173 1.405 0.000
H3 1.487 -0.011 0.000
Cl4 -0.173 -0.847 1.495
Cl5 -0.173 -0.847 -1.495
O6 0.551 2.380 0.000
H7 -1.290 1.454 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53341.09771.79811.79812.40652.2353
C21.53342.18222.70312.70311.21411.1180
H31.09772.18222.38562.38562.56753.1398
Cl41.79812.70312.38562.98993.62912.9621
Cl51.79812.70312.38562.98993.62912.9621
O62.40651.21412.56753.62913.62912.0609
H72.23531.11803.13982.96212.96212.0609

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.863 C1 C2 H7 114.009
C2 C1 H3 110.986 C2 C1 Cl4 108.193
C2 C1 Cl5 108.193 H3 C1 Cl4 108.505
H3 C1 Cl5 108.505 Cl4 C1 Cl5 112.481
O6 C2 H7 124.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.394      
2 C 0.304      
3 H 0.235      
4 Cl 0.028      
5 Cl 0.028      
6 O -0.323      
7 H 0.123      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.177 -0.505 0.000 0.535
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.527 -2.608 0.000
y -2.608 -47.498 0.000
z 0.000 0.000 -42.617
Traceless
 xyz
x 4.530 -2.608 0.000
y -2.608 -5.926 0.000
z 0.000 0.000 1.396
Polar
3z2-r22.792
x2-y26.970
xy-2.608
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.142 0.696 0.000
y 0.696 7.353 0.000
z 0.000 0.000 7.515


<r2> (average value of r2) Å2
<r2> 195.254
(<r2>)1/2 13.973

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-31G**
 hartrees
Energy at 0K-1072.431436
Energy at 298.15K 
HF Energy-1072.431436
Nuclear repulsion energy263.483832
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/6-31G**
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 3036 2995 3.44 91.60 0.21 0.35
2 A 2863 2824 61.73 147.28 0.32 0.49
3 A 1800 1775 120.81 17.61 0.40 0.57
4 A 1354 1335 11.05 5.73 0.71 0.83
5 A 1215 1199 15.33 6.76 0.75 0.86
6 A 1177 1161 9.93 11.51 0.73 0.85
7 A 988 975 13.24 2.53 0.59 0.74
8 A 897 885 12.04 6.45 0.56 0.72
9 A 764 753 85.58 5.44 0.60 0.75
10 A 624 615 41.84 9.16 0.10 0.19
11 A 587 579 40.75 8.15 0.41 0.58
12 A 329 325 2.24 3.99 0.21 0.35
13 A 266 262 3.38 6.67 0.64 0.78
14 A 211 208 1.97 1.83 0.71 0.83
15 A 83 82 8.28 2.14 0.69 0.82

Unscaled Zero Point Vibrational Energy (zpe) 8096.6 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 7985.7 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 PBEPBE/6-31G**
ABC
0.12212 0.08768 0.05409

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -0.017 0.520
C2 -0.694 -1.300 0.199
H3 0.232 0.075 1.610
Cl4 1.758 -0.237 -0.170
Cl5 -0.713 1.451 -0.059
O6 -1.787 -1.324 -0.320
H7 -0.140 -2.222 0.513

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54231.10211.81101.77392.44312.2180
C21.54232.17762.69822.76341.21021.1197
H31.10212.17762.36512.36053.12432.5728
Cl41.81102.69822.36512.99443.71102.8302
Cl51.77392.76342.36052.99442.98673.7606
O62.44311.21023.12433.71102.98672.0521
H72.21801.11972.57282.83023.76062.0521

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.699 C1 C2 H7 111.879
C2 C1 H3 109.741 C2 C1 Cl4 106.874
C2 C1 Cl5 112.692 H3 C1 Cl4 105.980
H3 C1 Cl5 108.038 Cl4 C1 Cl5 113.286
O6 C2 H7 123.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.406      
2 C 0.293      
3 H 0.232      
4 Cl 0.012      
5 Cl 0.048      
6 O -0.302      
7 H 0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.014 -0.801 1.923 2.317
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.821 -1.847 -1.022
y -1.847 -41.471 -1.403
z -1.022 -1.403 -39.965
Traceless
 xyz
x -6.104 -1.847 -1.022
y -1.847 1.923 -1.403
z -1.022 -1.403 4.181
Polar
3z2-r28.362
x2-y2-5.351
xy-1.847
xz-1.022
yz-1.403


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.107 -0.689 0.200
y -0.689 7.047 -0.347
z 0.200 -0.347 4.413


<r2> (average value of r2) Å2
<r2> 188.389
(<r2>)1/2 13.725