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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-1072.463669
Energy at 298.15K-1072.466093
HF Energy-1072.463669
Nuclear repulsion energy257.776748
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' 3241 3100 0.39      
2 A' 3086 2952 32.90      
3 A' 1762 1686 113.08      
4 A' 1428 1366 5.28      
5 A' 1245 1191 8.30      
6 A' 1099 1051 23.72      
7 A' 764 731 29.47      
8 A' 431 412 5.54      
9 A' 318 304 29.98      
10 A' 246 235 2.34      
11 A" 1251 1197 20.20      
12 A" 1035 990 25.08      
13 A" 681 652 131.82      
14 A" 277 265 3.02      
15 A" 79 76 10.69      

Unscaled Zero Point Vibrational Energy (zpe) 8471.4 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8103.8 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
0.09912 0.09235 0.05026

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 0.398 0.014 0.000
C2 -0.175 1.408 0.000
H3 1.484 0.013 0.000
Cl4 -0.175 -0.859 1.520
Cl5 -0.175 -0.859 -1.520
O6 0.548 2.399 0.000
H7 -1.271 1.464 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.50731.08641.84331.84332.38962.2112
C21.50732.16782.72922.72921.22611.0982
H31.08642.16782.41232.41232.56303.1145
Cl41.84332.72922.41233.03903.66642.9847
Cl51.84332.72922.41233.03903.66642.9847
O62.38961.22612.56303.66643.66642.0456
H72.21121.09823.11452.98472.98472.0456

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.563 C1 C2 H7 115.228
C2 C1 H3 112.379 C2 C1 Cl4 108.669
C2 C1 Cl5 108.669 H3 C1 Cl4 108.053
H3 C1 Cl5 108.053 Cl4 C1 Cl5 111.040
O6 C2 H7 123.209
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 -0.626      
2 C 0.292      
3 H 0.304      
4 Cl 0.089      
5 Cl 0.089      
6 O -0.347      
7 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.232 -0.433 0.000 0.491
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.804 -3.436 0.000
y -3.436 -49.703 0.000
z 0.000 0.000 -44.181
Traceless
 xyz
x 6.138 -3.436 0.000
y -3.436 -7.210 0.000
z 0.000 0.000 1.073
Polar
3z2-r22.145
x2-y28.899
xy-3.436
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.400 0.982 0.000
y 0.982 6.606 0.000
z 0.000 0.000 7.214


<r2> (average value of r2) Å2
<r2> 200.084
(<r2>)1/2 14.145

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G
 hartrees
Energy at 0K-1072.461354
Energy at 298.15K 
HF Energy-1072.461354
Nuclear repulsion energy260.651669
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 3184 3046 2.84 88.20 0.21 0.35
2 A 3054 2921 34.68 136.54 0.31 0.47
3 A 1776 1699 98.44 17.74 0.42 0.59
4 A 1426 1364 11.56 5.41 0.67 0.80
5 A 1283 1227 11.07 8.71 0.70 0.82
6 A 1233 1179 10.51 15.19 0.70 0.83
7 A 1054 1009 12.97 1.52 0.71 0.83
8 A 964 922 3.52 8.86 0.55 0.71
9 A 797 762 81.13 8.19 0.70 0.82
10 A 623 596 41.30 12.76 0.13 0.23
11 A 594 568 45.52 11.85 0.42 0.59
12 A 343 328 2.08 5.28 0.25 0.40
13 A 262 251 4.68 7.58 0.63 0.77
14 A 221 211 2.61 2.39 0.73 0.84
15 A 87 83 13.31 2.51 0.70 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8450.0 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8083.3 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
0.12113 0.08494 0.05283

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 0.083 -0.048 0.532
C2 -0.651 -1.324 0.186
H3 0.216 0.055 1.609
Cl4 1.798 -0.186 -0.166
Cl5 -0.775 1.442 -0.059
O6 -1.765 -1.369 -0.316
H7 -0.084 -2.231 0.448

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51251.09031.85731.81862.42472.1907
C21.51252.16322.72452.78041.22221.1006
H31.09032.16322.39082.38543.10772.5814
Cl41.85732.72452.39083.04733.75762.8469
Cl51.81862.78042.38543.04732.99193.7717
O62.42471.22223.10773.75762.99192.0368
H72.19071.10062.58142.84693.77172.0368

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.567 C1 C2 H7 112.980
C2 C1 H3 111.391 C2 C1 Cl4 107.458
C2 C1 Cl5 112.839 H3 C1 Cl4 105.433
H3 C1 Cl5 107.520 Cl4 C1 Cl5 111.985
O6 C2 H7 122.448
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 -0.645      
2 C 0.280      
3 H 0.301      
4 Cl 0.071      
5 Cl 0.124      
6 O -0.325      
7 H 0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.261 -1.071 2.318 2.848
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.252 -2.217 -1.152
y -2.217 -42.159 -1.576
z -1.152 -1.576 -40.267
Traceless
 xyz
x -8.040 -2.217 -1.152
y -2.217 2.601 -1.576
z -1.152 -1.576 5.438
Polar
3z2-r210.877
x2-y2-7.094
xy-2.217
xz-1.152
yz-1.576


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.941 -0.892 0.187
y -0.892 6.203 -0.365
z 0.187 -0.365 3.719


<r2> (average value of r2) Å2
<r2> 192.671
(<r2>)1/2 13.881