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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: wB97X-D/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1067.901504
Energy at 298.15K-1067.904012
HF Energy-1067.901504
Nuclear repulsion energy261.575625
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/3-21G*
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' 3213 3045 1.29      
2 A' 3031 2873 38.50      
3 A' 1789 1696 102.96      
4 A' 1438 1363 1.60      
5 A' 1248 1183 4.59      
6 A' 1018 965 36.78      
7 A' 788 746 20.06      
8 A' 437 414 3.82      
9 A' 323 306 24.45      
10 A' 262 248 1.44      
11 A" 1285 1218 15.79      
12 A" 1058 1003 23.47      
13 A" 728 690 103.99      
14 A" 298 282 3.21      
15 A" 81 77 8.48      

Unscaled Zero Point Vibrational Energy (zpe) 8497.8 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 8054.2 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/3-21G*
ABC
0.10434 0.09309 0.05178

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.392 -0.018 0.000
C2 -0.170 1.410 0.000
H3 1.479 0.018 0.000
Cl4 -0.170 -0.853 1.481
Cl5 -0.170 -0.853 -1.481
O6 0.531 2.400 0.000
H7 -1.271 1.419 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53491.08711.79011.79012.42302.1987
C21.53492.15782.70382.70381.21411.1012
H31.08712.15782.38082.38082.56413.0866
Cl41.79012.70382.38082.96153.64242.9269
Cl51.79012.70382.38082.96153.64242.9269
O62.42301.21412.56413.64243.64242.0525
H72.19871.10123.08662.92692.92692.0525

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 123.205 C1 C2 H7 111.992
C2 C1 H3 109.582 C2 C1 Cl4 108.573
C2 C1 Cl5 108.573 H3 C1 Cl4 109.233
H3 C1 Cl5 109.233 Cl4 C1 Cl5 111.621
O6 C2 H7 124.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.559      
2 C 0.298      
3 H 0.338      
4 Cl 0.042      
5 Cl 0.042      
6 O -0.390      
7 H 0.229      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.090 -0.431 0.000 0.440
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.664 2.783 0.000
y 2.783 -48.707 0.000
z 0.000 0.000 -43.326
Traceless
 xyz
x 5.353 2.783 0.000
y 2.783 -6.713 0.000
z 0.000 0.000 1.360
Polar
3z2-r22.719
x2-y28.044
xy2.783
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.371 -0.525 0.000
y -0.525 6.404 0.000
z 0.000 0.000 6.631


<r2> (average value of r2) Å2
<r2> 194.778
(<r2>)1/2 13.956

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-1067.900611
Energy at 298.15K 
HF Energy-1067.900611
Nuclear repulsion energy264.645897
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/3-21G*
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 3164 2999 3.82 77.79 0.25 0.40
2 A 3021 2863 42.93 118.53 0.32 0.48
3 A 1798 1704 80.50 9.29 0.50 0.67
4 A 1434 1359 8.73 5.92 0.70 0.83
5 A 1295 1227 13.11 6.51 0.75 0.86
6 A 1259 1193 8.83 12.34 0.73 0.84
7 A 1045 990 13.63 4.85 0.57 0.72
8 A 944 895 16.23 4.04 0.68 0.81
9 A 814 771 65.63 7.13 0.70 0.83
10 A 651 617 36.61 10.51 0.12 0.22
11 A 618 586 31.51 8.04 0.42 0.60
12 A 355 337 1.93 3.61 0.24 0.39
13 A 278 264 3.35 5.86 0.63 0.77
14 A 223 211 3.24 1.51 0.70 0.82
15 A 102 96 10.26 2.16 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8499.4 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 8055.8 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/3-21G*
ABC
0.12518 0.08764 0.05466

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.106 -0.029 0.531
C2 -0.710 -1.285 0.189
H3 0.231 0.050 1.612
Cl4 1.752 -0.252 -0.170
Cl5 -0.688 1.441 -0.058
O6 -1.817 -1.273 -0.313
H7 -0.168 -2.203 0.463

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53581.09081.80341.77212.44062.1917
C21.53582.16602.69462.73761.21551.1006
H31.09082.16602.36222.35983.10662.5602
Cl41.80342.69462.36222.97213.71552.8104
Cl51.77212.73762.35982.97212.95143.7179
O62.44061.21553.10663.71552.95142.0456
H72.19171.10062.56022.81043.71792.0456

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.613 C1 C2 H7 111.405
C2 C1 H3 109.948 C2 C1 Cl4 107.328
C2 C1 Cl5 111.507 H3 C1 Cl4 106.812
H3 C1 Cl5 108.680 Cl4 C1 Cl5 112.449
O6 C2 H7 123.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.566      
2 C 0.285      
3 H 0.332      
4 Cl 0.030      
5 Cl 0.062      
6 O -0.373      
7 H 0.231      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.103 -1.077 2.067 2.579
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.049 -1.851 -1.133
y -1.851 -41.625 -1.500
z -1.133 -1.500 -40.221
Traceless
 xyz
x -7.126 -1.851 -1.133
y -1.851 2.510 -1.500
z -1.133 -1.500 4.616
Polar
3z2-r29.232
x2-y2-6.424
xy-1.851
xz-1.133
yz-1.500


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.222 -0.826 0.170
y -0.826 6.077 -0.333
z 0.170 -0.333 3.878


<r2> (average value of r2) Å2
<r2> 187.065
(<r2>)1/2 13.677