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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: wB97X-D/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 wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-1073.057382
Energy at 298.15K-1073.059875
HF Energy-1073.057382
Nuclear repulsion energy263.970745
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 wB97X-D/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' 3191 3051 1.25      
2 A' 2976 2845 39.54      
3 A' 1869 1786 184.86      
4 A' 1402 1341 2.62      
5 A' 1218 1164 7.26      
6 A' 1070 1023 28.87      
7 A' 798 763 22.57      
8 A' 445 425 4.78      
9 A' 326 312 23.76      
10 A' 254 242 2.37      
11 A" 1232 1178 20.77      
12 A" 1013 969 19.82      
13 A" 746 713 111.37      
14 A" 271 259 3.42      
15 A" 76 73 8.33      

Unscaled Zero Point Vibrational Energy (zpe) 8443.3 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8071.8 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 wB97X-D/cc-pVTZ
ABC
0.10530 0.09564 0.05278

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.388 -0.018 0.000
C2 -0.171 1.400 0.000
H3 1.471 -0.002 0.000
Cl4 -0.171 -0.841 1.472
Cl5 -0.171 -0.841 -1.472
O6 0.539 2.357 0.000
H7 -1.274 1.458 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52421.08361.77621.77622.37972.2226
C21.52422.15942.68102.68101.19151.1042
H31.08362.15942.35912.35912.53653.1092
Cl41.77622.68102.35912.94303.59112.9443
Cl51.77622.68102.35912.94303.59112.9443
O62.37971.19152.53653.59113.59112.0232
H72.22261.10423.10922.94432.94432.0232

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.914 C1 C2 H7 114.530
C2 C1 H3 110.667 C2 C1 Cl4 108.411
C2 C1 Cl5 108.411 H3 C1 Cl4 108.738
H3 C1 Cl5 108.738 Cl4 C1 Cl5 111.885
O6 C2 H7 123.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.015      
2 C 0.149      
3 H 0.150      
4 Cl -0.079      
5 Cl -0.079      
6 O -0.220      
7 H 0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.343 -0.787 0.000 0.858
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.480 -2.939 0.000
y -2.939 -48.215 0.000
z 0.000 0.000 -42.496
Traceless
 xyz
x 4.875 -2.939 0.000
y -2.939 -6.727 0.000
z 0.000 0.000 1.851
Polar
3z2-r23.703
x2-y27.735
xy-2.939
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.916 0.640 0.000
y 0.640 7.784 0.000
z 0.000 0.000 8.032


<r2> (average value of r2) Å2
<r2> 191.427
(<r2>)1/2 13.836

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-1073.054392
Energy at 298.15K 
HF Energy-1073.054392
Nuclear repulsion energy266.616188
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 wB97X-D/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 3131 2993 5.17 77.76 0.17 0.29
2 A 2959 2828 51.51 136.45 0.29 0.45
3 A 1879 1796 154.22 14.79 0.49 0.66
4 A 1406 1344 13.35 3.59 0.37 0.54
5 A 1276 1220 10.46 2.46 0.73 0.84
6 A 1226 1173 10.65 5.92 0.72 0.84
7 A 1042 996 14.50 1.57 0.53 0.69
8 A 946 904 11.04 3.82 0.63 0.77
9 A 826 790 73.40 5.95 0.71 0.83
10 A 655 626 38.48 9.49 0.09 0.17
11 A 621 594 31.10 5.89 0.41 0.58
12 A 347 331 1.50 2.76 0.19 0.31
13 A 276 264 3.69 4.37 0.62 0.77
14 A 218 208 2.78 1.30 0.69 0.82
15 A 87 83 10.44 1.68 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8446.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8074.5 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 wB97X-D/cc-pVTZ
ABC
0.12434 0.09014 0.05537

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.095 -0.024 0.517
C2 -0.716 -1.280 0.192
H3 0.222 0.058 1.593
Cl4 1.729 -0.263 -0.167
Cl5 -0.669 1.451 -0.058
O6 -1.791 -1.277 -0.315
H7 -0.192 -2.207 0.488

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52931.08711.78741.75762.41252.2019
C21.52932.15222.67212.74221.18931.1051
H31.08712.15222.33912.33703.07872.5540
Cl41.78742.67212.33912.94953.66692.8110
Cl51.75762.74222.33702.94952.96103.7288
O62.41251.18933.07873.66692.96102.0164
H72.20191.10512.55402.81103.72882.0164

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.628 C1 C2 H7 112.404
C2 C1 H3 109.520 C2 C1 Cl4 107.090
C2 C1 Cl5 112.898 H3 C1 Cl4 106.358
H3 C1 Cl5 108.149 Cl4 C1 Cl5 112.606
O6 C2 H7 122.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.030      
2 C 0.141      
3 H 0.147      
4 Cl -0.089      
5 Cl -0.056      
6 O -0.202      
7 H 0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.271 -0.772 1.948 2.451
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.329 -2.100 -1.246
y -2.100 -41.373 -1.567
z -1.246 -1.567 -39.950
Traceless
 xyz
x -6.667 -2.100 -1.246
y -2.100 2.266 -1.567
z -1.246 -1.567 4.401
Polar
3z2-r28.801
x2-y2-5.956
xy-2.100
xz-1.246
yz-1.567


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.572 -0.663 0.166
y -0.663 7.585 -0.299
z 0.166 -0.299 5.285


<r2> (average value of r2) Å2
<r2> 184.744
(<r2>)1/2 13.592