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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-1072.558462
Energy at 298.15K-1072.560956
HF Energy-1072.558462
Nuclear repulsion energy263.532294
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 HSEh1PBE/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' 3192 3046 0.74      
2 A' 2999 2862 44.09      
3 A' 1878 1792 159.60      
4 A' 1410 1345 3.79      
5 A' 1223 1167 7.48      
6 A' 1079 1030 27.15      
7 A' 797 761 25.77      
8 A' 444 424 4.39      
9 A' 324 309 25.55      
10 A' 259 247 2.78      
11 A" 1262 1204 24.77      
12 A" 1025 978 20.00      
13 A" 746 712 130.81      
14 A" 275 262 3.24      
15 A" 81 77 7.72      

Unscaled Zero Point Vibrational Energy (zpe) 8496.3 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 8108.0 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 HSEh1PBE/6-31G**
ABC
0.10488 0.09541 0.05261

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.384 -0.021 0.000
C2 -0.172 1.397 0.000
H3 1.473 -0.002 0.000
Cl4 -0.172 -0.841 1.475
Cl5 -0.172 -0.841 -1.475
O6 0.545 2.360 0.000
H7 -1.278 1.451 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52311.08921.77671.77672.38632.2203
C21.52312.15942.68012.68011.20031.1076
H31.08922.15942.36312.36312.53763.1113
Cl41.77672.68012.36312.95083.59602.9414
Cl51.77672.68012.36312.95083.59602.9414
O62.38631.20032.53763.59603.59602.0372
H72.22031.10763.11132.94142.94142.0372

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.924 C1 C2 H7 114.192
C2 C1 H3 110.403 C2 C1 Cl4 108.377
C2 C1 Cl5 108.377 H3 C1 Cl4 108.702
H3 C1 Cl5 108.702 Cl4 C1 Cl5 112.283
O6 C2 H7 123.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.418      
2 C 0.326      
3 H 0.251      
4 Cl 0.029      
5 Cl 0.029      
6 O -0.355      
7 H 0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.262 -0.569 0.000 0.626
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.439 -2.827 0.000
y -2.827 -47.929 0.000
z 0.000 0.000 -42.653
Traceless
 xyz
x 4.852 -2.827 0.000
y -2.827 -6.383 0.000
z 0.000 0.000 1.531
Polar
3z2-r23.062
x2-y27.489
xy-2.827
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.988 0.700 0.000
y 0.700 6.832 0.000
z 0.000 0.000 7.078


<r2> (average value of r2) Å2
<r2> 191.914
(<r2>)1/2 13.853

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-1072.556274
Energy at 298.15K 
HF Energy-1072.556274
Nuclear repulsion energy266.232711
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 HSEh1PBE/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 3130 2987 4.26 85.03 0.23 0.37
2 A 2982 2846 51.71 131.44 0.31 0.48
3 A 1891 1805 133.00 14.51 0.44 0.61
4 A 1405 1341 13.69 4.61 0.67 0.80
5 A 1274 1216 14.29 5.43 0.73 0.85
6 A 1235 1179 11.94 10.75 0.74 0.85
7 A 1044 996 13.11 2.20 0.53 0.69
8 A 947 904 10.55 6.87 0.60 0.75
9 A 827 789 87.52 6.43 0.67 0.80
10 A 659 629 42.03 8.59 0.12 0.21
11 A 616 588 30.75 6.86 0.41 0.58
12 A 349 333 1.43 3.45 0.24 0.39
13 A 279 266 3.71 5.55 0.66 0.79
14 A 221 211 2.75 1.47 0.71 0.83
15 A 88 84 10.25 2.06 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8473.5 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 8086.3 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 HSEh1PBE/6-31G**
ABC
0.12553 0.08913 0.05509

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.100 -0.026 0.509
C2 -0.711 -1.281 0.179
H3 0.221 0.050 1.593
Cl4 1.740 -0.257 -0.164
Cl5 -0.677 1.444 -0.057
O6 -1.807 -1.271 -0.302
H7 -0.173 -2.213 0.449

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53021.09341.78721.75692.41752.2048
C21.53022.15372.67832.73591.19701.1088
H31.09342.15372.34232.33983.07382.5661
Cl41.78722.67832.34232.95743.69152.8041
Cl51.75692.73592.33982.95742.95123.7263
O62.41751.19703.07383.69152.95122.0294
H72.20481.10882.56612.80413.72632.0294

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.399 C1 C2 H7 112.337
C2 C1 H3 109.213 C2 C1 Cl4 107.419
C2 C1 Cl5 112.493 H3 C1 Cl4 106.292
H3 C1 Cl5 108.082 Cl4 C1 Cl5 113.118
O6 C2 H7 123.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.429      
2 C 0.314      
3 H 0.245      
4 Cl 0.015      
5 Cl 0.051      
6 O -0.335      
7 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.153 -0.902 1.950 2.438
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.330 -1.924 -1.076
y -1.924 -41.278 -1.413
z -1.076 -1.413 -39.917
Traceless
 xyz
x -6.733 -1.924 -1.076
y -1.924 2.346 -1.413
z -1.076 -1.413 4.387
Polar
3z2-r28.774
x2-y2-6.052
xy-1.924
xz-1.076
yz-1.413


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.678 -0.719 0.173
y -0.719 6.655 -0.316
z 0.173 -0.316 4.276


<r2> (average value of r2) Å2
<r2> 185.288
(<r2>)1/2 13.612