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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-1072.611418
Energy at 298.15K-1072.613929
HF Energy-1072.611418
Nuclear repulsion energy263.444467
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/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' 3177 3056 0.86      
2 A' 2973 2860 46.16      
3 A' 1869 1797 174.37      
4 A' 1382 1329 3.69      
5 A' 1198 1152 8.54      
6 A' 1082 1041 25.13      
7 A' 791 761 25.99      
8 A' 443 427 4.43      
9 A' 321 309 24.00      
10 A' 256 247 2.22      
11 A" 1221 1175 21.80      
12 A" 1016 977 17.30      
13 A" 741 713 128.41      
14 A" 280 270 3.27      
15 A" 88 84 6.51      

Unscaled Zero Point Vibrational Energy (zpe) 8419.6 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 8098.8 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/cc-pVDZ
ABC
0.10484 0.09542 0.05262

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.391 -0.019 0.000
C2 -0.171 1.394 0.000
H3 1.487 -0.005 0.000
Cl4 -0.171 -0.840 1.475
Cl5 -0.171 -0.840 -1.475
O6 0.536 2.362 0.000
H7 -1.286 1.435 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52091.09581.77981.77982.38542.2203
C21.52092.16932.67772.67771.19881.1160
H31.09582.16932.37142.37142.55053.1249
Cl41.77982.67772.37142.95083.59612.9327
Cl51.77982.67772.37142.95083.59612.9327
O62.38541.19882.55053.59613.59612.0446
H72.22031.11603.12492.93272.93272.0446

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.140 C1 C2 H7 113.822
C2 C1 H3 110.952 C2 C1 Cl4 108.183
C2 C1 Cl5 108.183 H3 C1 Cl4 108.774
H3 C1 Cl5 108.774 Cl4 C1 Cl5 111.991
O6 C2 H7 124.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.195      
2 C 0.236      
3 H 0.137      
4 Cl -0.027      
5 Cl -0.027      
6 O -0.166      
7 H 0.041      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.254 -0.622 0.000 0.672
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.419 -2.564 0.000
y -2.564 -47.631 0.000
z 0.000 0.000 -42.274
Traceless
 xyz
x 4.533 -2.564 0.000
y -2.564 -6.284 0.000
z 0.000 0.000 1.751
Polar
3z2-r23.502
x2-y27.212
xy-2.564
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.066 0.636 0.000
y 0.636 6.816 0.000
z 0.000 0.000 7.137


<r2> (average value of r2) Å2
<r2> 191.767
(<r2>)1/2 13.848

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-1072.608861
Energy at 298.15K 
HF Energy-1072.608861
Nuclear repulsion energy266.201296
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/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 3121 3002 4.21 90.60 0.19 0.32
2 A 2958 2845 57.18 149.15 0.31 0.47
3 A 1884 1812 149.93 14.49 0.50 0.67
4 A 1379 1327 13.48 4.43 0.56 0.72
5 A 1254 1206 12.34 3.53 0.72 0.84
6 A 1198 1152 10.86 8.56 0.73 0.85
7 A 1039 999 12.03 1.55 0.59 0.74
8 A 940 904 8.11 6.02 0.64 0.78
9 A 823 792 85.54 5.38 0.71 0.83
10 A 656 631 39.70 8.82 0.09 0.17
11 A 619 595 34.13 6.56 0.44 0.61
12 A 345 332 1.60 3.11 0.24 0.38
13 A 276 266 3.30 6.02 0.65 0.79
14 A 219 211 2.54 1.55 0.70 0.82
15 A 95 91 8.82 2.09 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8402.7 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 8082.6 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 HSEh1PBE/cc-pVDZ
ABC
0.12482 0.08956 0.05529

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.099 -0.023 0.519
C2 -0.697 -1.287 0.195
H3 0.230 0.065 1.607
Cl4 1.738 -0.241 -0.169
Cl5 -0.694 1.439 -0.058
O6 -1.777 -1.294 -0.317
H7 -0.153 -2.214 0.497

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52811.09981.79061.76002.41502.2056
C21.52812.16372.67442.73711.19521.1171
H31.09982.16372.34892.34823.09502.5635
Cl41.79062.67442.34892.95803.67192.8122
Cl51.76002.73712.34822.95802.95063.7342
O62.41501.19523.09503.67192.95062.0369
H72.20561.11712.56352.81223.73422.0369

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.488 C1 C2 H7 112.049
C2 C1 H3 109.768 C2 C1 Cl4 107.121
C2 C1 Cl5 112.505 H3 C1 Cl4 106.245
H3 C1 Cl5 108.170 Cl4 C1 Cl5 112.835
O6 C2 H7 123.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.223      
2 C 0.230      
3 H 0.146      
4 Cl -0.039      
5 Cl -0.007      
6 O -0.148      
7 H 0.040      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.121 -0.759 1.876 2.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.680 -2.022 -1.107
y -2.022 -41.345 -1.454
z -1.107 -1.454 -39.859
Traceless
 xyz
x -6.078 -2.022 -1.107
y -2.022 1.924 -1.454
z -1.107 -1.454 4.153
Polar
3z2-r28.307
x2-y2-5.335
xy-2.022
xz-1.107
yz-1.454


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.673 -0.758 0.172
y -0.758 6.691 -0.361
z 0.172 -0.361 4.315


<r2> (average value of r2) Å2
<r2> 184.894
(<r2>)1/2 13.598