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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: wB97X-D/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C1 1A
1 2 yes C1 1A

Conformer 1 (C1)

Jump to S1C2
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-1072.934208
Energy at 298.15K-1072.936717
HF Energy-1072.934208
Nuclear repulsion energy262.968761
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-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' 3203 3051 1.21      
2 A' 3014 2871 35.99      
3 A' 1871 1782 191.91      
4 A' 1407 1340 2.63      
5 A' 1230 1171 8.63      
6 A' 1075 1024 26.42      
7 A' 803 765 23.96      
8 A' 445 424 4.80      
9 A' 330 314 26.26      
10 A' 259 247 2.72      
11 A" 1259 1199 23.91      
12 A" 1017 969 26.14      
13 A" 754 718 120.67      
14 A" 270 258 3.29      
15 A" 77 73 10.46      

Unscaled Zero Point Vibrational Energy (zpe) 8505.8 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 8102.6 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 wB97X-D/cc-pVDZ
ABC
0.10452 0.09491 0.05238

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.383 -0.020 0.000
C2 -0.172 1.406 0.000
H3 1.472 -0.002 0.000
Cl4 -0.172 -0.844 1.478
Cl5 -0.172 -0.844 -1.478
O6 0.548 2.366 0.000
H7 -1.277 1.473 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53041.08901.78111.78112.39172.2325
C21.53042.16382.69252.69251.19971.1070
H31.08902.16382.36592.36592.54103.1190
Cl41.78112.69252.36592.95683.60672.9624
Cl51.78112.69252.36592.95683.60672.9624
O62.39171.19972.54103.60673.60672.0316
H72.23251.10703.11902.96242.96242.0316

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.874 C1 C2 H7 114.711
C2 C1 H3 110.261 C2 C1 Cl4 108.560
C2 C1 Cl5 108.560 H3 C1 Cl4 108.626
H3 C1 Cl5 108.626 Cl4 C1 Cl5 112.204
O6 C2 H7 123.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.339      
2 C 0.161      
3 H 0.275      
4 Cl 0.030      
5 Cl 0.030      
6 O -0.327      
7 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.398 -0.795 0.000 0.889
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.955 -3.365 0.000
y -3.365 -49.275 0.000
z 0.000 0.000 -43.093
Traceless
 xyz
x 5.229 -3.365 0.000
y -3.365 -7.251 0.000
z 0.000 0.000 2.022
Polar
3z2-r24.043
x2-y28.320
xy-3.365
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.111 0.754 0.000
y 0.754 7.929 0.000
z 0.000 0.000 7.975


<r2> (average value of r2) Å2
<r2> 193.127
(<r2>)1/2 13.897

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-1072.976089
Energy at 298.15K 
HF Energy-1072.976089
Nuclear repulsion energy265.468139
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-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 3128 2980 4.08 85.79 0.20 0.33
2 A 2963 2822 54.47 143.18 0.30 0.47
3 A 1892 1802 151.02 12.84 0.52 0.69
4 A 1389 1323 14.93 4.18 0.55 0.71
5 A 1264 1204 11.22 3.26 0.71 0.83
6 A 1210 1153 12.42 8.16 0.73 0.85
7 A 1041 991 12.11 1.75 0.58 0.74
8 A 943 898 9.63 5.79 0.65 0.79
9 A 831 791 83.60 5.74 0.72 0.84
10 A 655 624 41.36 8.98 0.10 0.18
11 A 617 588 32.23 6.21 0.45 0.62
12 A 348 332 1.37 3.26 0.25 0.39
13 A 277 264 3.37 5.65 0.65 0.79
14 A 219 209 2.68 1.51 0.70 0.82
15 A 93 88 9.78 2.13 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8434.2 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 8034.5 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-pVDZ
ABC
0.12442 0.08885 0.05486

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -0.031 0.516
C2 -0.718 -1.286 0.183
H3 0.223 0.050 1.605
Cl4 1.742 -0.259 -0.166
Cl5 -0.676 1.450 -0.057
O6 -1.806 -1.273 -0.309
H7 -0.182 -2.224 0.465

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53371.09881.79511.76672.41852.2117
C21.53372.16602.68902.74751.19461.1159
H31.09882.16602.35332.35253.08742.5757
Cl41.79512.68902.35332.96343.69332.8223
Cl51.76672.74752.35252.96342.95923.7440
O62.41851.19463.08743.69332.95922.0346
H72.21171.11592.57572.82233.74402.0346

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.384 C1 C2 H7 112.217
C2 C1 H3 109.620 C2 C1 Cl4 107.499
C2 C1 Cl5 112.515 H3 C1 Cl4 106.315
H3 C1 Cl5 108.092 Cl4 C1 Cl5 112.601
O6 C2 H7 123.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.204      
2 C 0.230      
3 H 0.144      
4 Cl -0.047      
5 Cl -0.014      
6 O -0.152      
7 H 0.042      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.123 -0.866 1.898 2.369
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.995 -1.963 -1.122
y -1.963 -41.195 -1.445
z -1.122 -1.445 -39.784
Traceless
 xyz
x -6.505 -1.963 -1.122
y -1.963 2.195 -1.445
z -1.122 -1.445 4.311
Polar
3z2-r28.621
x2-y2-5.800
xy-1.963
xz-1.122
yz-1.445


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.593 -0.790 0.151
y -0.790 6.613 -0.353
z 0.151 -0.353 4.263


<r2> (average value of r2) Å2
<r2> 185.976
(<r2>)1/2 13.637