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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: wB97X-D/TZVP

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/TZVP
 hartrees
Energy at 0K-1073.030594
Energy at 298.15K-1073.033109
HF Energy-1073.030594
Nuclear repulsion energy263.059042
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/TZVP
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' 3201 3057 0.74      
2 A' 2988 2853 38.98      
3 A' 1870 1786 186.95      
4 A' 1416 1352 3.15      
5 A' 1229 1173 9.64      
6 A' 1070 1022 28.42      
7 A' 800 764 22.07      
8 A' 446 426 5.49      
9 A' 329 314 25.06      
10 A' 256 244 2.43      
11 A" 1251 1195 24.28      
12 A" 1020 974 22.69      
13 A" 746 713 121.60      
14 A" 274 262 3.30      
15 A" 82 78 9.82      

Unscaled Zero Point Vibrational Energy (zpe) 8488.4 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 8106.4 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/TZVP
ABC
0.10416 0.09530 0.05239

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.386 -0.018 0.000
C2 -0.171 1.403 0.000
H3 1.471 0.002 0.000
Cl4 -0.171 -0.843 1.481
Cl5 -0.171 -0.843 -1.481
O6 0.539 2.360 0.000
H7 -1.274 1.464 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52621.08511.78421.78422.38352.2258
C21.52622.15792.68982.68981.19231.1049
H31.08512.15792.36712.36712.53543.1101
Cl41.78422.68982.36712.96203.59962.9551
Cl51.78422.68982.36712.96203.59962.9551
O62.38351.19232.53543.59963.59962.0228
H72.22581.10493.11012.95512.95512.0228

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.033 C1 C2 H7 114.598
C2 C1 H3 110.318 C2 C1 Cl4 108.440
C2 C1 Cl5 108.440 H3 C1 Cl4 108.717
H3 C1 Cl5 108.717 Cl4 C1 Cl5 112.210
O6 C2 H7 123.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.112      
2 C 0.109      
3 H 0.223      
4 Cl -0.043      
5 Cl -0.043      
6 O -0.251      
7 H 0.116      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.328 -0.754 0.000 0.822
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.691 -3.140 0.000
y -3.140 -48.873 0.000
z 0.000 0.000 -42.759
Traceless
 xyz
x 5.124 -3.140 0.000
y -3.140 -7.148 0.000
z 0.000 0.000 2.023
Polar
3z2-r24.047
x2-y28.182
xy-3.140
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.564 0.782 0.000
y 0.782 7.411 0.000
z 0.000 0.000 7.708


<r2> (average value of r2) Å2
<r2> 192.833
(<r2>)1/2 13.886

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-1073.027370
Energy at 298.15K 
HF Energy-1073.027370
Nuclear repulsion energy265.584987
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/TZVP
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 3141 2999 4.92 81.87 0.19 0.31
2 A 2967 2834 48.99 135.57 0.30 0.46
3 A 1881 1796 160.74 17.54 0.38 0.55
4 A 1417 1353 13.90 3.45 0.56 0.72
5 A 1279 1221 13.57 4.06 0.75 0.86
6 A 1238 1183 12.41 6.68 0.72 0.84
7 A 1042 995 13.51 2.22 0.50 0.67
8 A 945 903 11.91 5.46 0.62 0.76
9 A 828 790 76.85 7.43 0.69 0.81
10 A 653 624 42.58 8.86 0.14 0.25
11 A 619 591 32.95 7.21 0.46 0.63
12 A 347 332 1.38 2.73 0.23 0.37
13 A 277 265 3.81 5.21 0.64 0.78
14 A 220 210 2.78 1.66 0.72 0.84
15 A 84 80 12.32 1.96 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8467.8 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 8086.8 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/TZVP
ABC
0.12350 0.08928 0.05482

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.094 -0.027 0.514
C2 -0.712 -1.287 0.185
H3 0.215 0.051 1.593
Cl4 1.740 -0.257 -0.164
Cl5 -0.680 1.455 -0.058
O6 -1.795 -1.290 -0.309
H7 -0.180 -2.214 0.469

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53101.08831.79611.76672.41632.2042
C21.53102.15172.68262.75231.19001.1058
H31.08832.15172.34772.34473.07452.5589
Cl41.79612.68262.34772.96623.68582.8140
Cl51.76672.75232.34472.96622.97333.7396
O62.41631.19003.07453.68582.97332.0159
H72.20421.10582.55892.81403.73962.0159

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.783 C1 C2 H7 112.430
C2 C1 H3 109.303 C2 C1 Cl4 107.206
C2 C1 Cl5 112.955 H3 C1 Cl4 106.364
H3 C1 Cl5 108.056 Cl4 C1 Cl5 112.724
O6 C2 H7 122.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.105      
2 C 0.103      
3 H 0.211      
4 Cl -0.058      
5 Cl -0.026      
6 O -0.235      
7 H 0.111      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.308 -0.826 2.027 2.550
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.004 -2.242 -1.321
y -2.242 -41.596 -1.589
z -1.321 -1.589 -40.124
Traceless
 xyz
x -7.144 -2.242 -1.321
y -2.242 2.468 -1.589
z -1.321 -1.589 4.676
Polar
3z2-r29.352
x2-y2-6.408
xy-2.242
xz-1.321
yz-1.589


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.300 -0.718 0.201
y -0.718 7.095 -0.315
z 0.201 -0.315 4.964


<r2> (average value of r2) Å2
<r2> 186.382
(<r2>)1/2 13.652