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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: BLYP/6-31G(2df,p)

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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-1072.946996
Energy at 298.15K-1072.949303
HF Energy-1072.946996
Nuclear repulsion energy259.428703
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 BLYP/6-31G(2df,p)
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' 3084 3067 0.52      
2 A' 2858 2842 50.19      
3 A' 1759 1749 139.95      
4 A' 1364 1357 2.55      
5 A' 1161 1154 10.00      
6 A' 1002 997 29.71      
7 A' 729 725 22.59      
8 A' 413 410 4.05      
9 A' 305 303 22.39      
10 A' 237 235 1.86      
11 A" 1181 1175 22.89      
12 A" 974 968 13.53      
13 A" 641 637 138.68      
14 A" 266 264 4.13      
15 A" 86 86 5.55      

Unscaled Zero Point Vibrational Energy (zpe) 8029.0 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7984.8 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 BLYP/6-31G(2df,p)
ABC
0.10086 0.09305 0.05094

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.398 -0.015 0.000
C2 -0.173 1.414 0.000
H3 1.491 -0.018 0.000
Cl4 -0.173 -0.852 1.505
Cl5 -0.173 -0.852 -1.505
O6 0.541 2.391 0.000
H7 -1.288 1.451 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53881.09381.81431.81432.41012.2338
C21.53882.19612.72042.72041.21001.1157
H31.09382.19612.39392.39392.59013.1439
Cl41.81432.72042.39393.01043.64582.9684
Cl51.81432.72042.39393.01043.64582.9684
O62.41011.21002.59013.64583.64582.0567
H72.23381.11573.14392.96842.96842.0567

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.065 C1 C2 H7 113.648
C2 C1 H3 111.955 C2 C1 Cl4 108.168
C2 C1 Cl5 108.168 H3 C1 Cl4 108.241
H3 C1 Cl5 108.241 Cl4 C1 Cl5 112.117
O6 C2 H7 124.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.041      
2 C 0.163      
3 H 0.171      
4 Cl -0.109      
5 Cl -0.109      
6 O -0.180      
7 H 0.105      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.172 -0.537 0.000 0.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.512 -2.544 0.000
y -2.544 -47.352 0.000
z 0.000 0.000 -42.434
Traceless
 xyz
x 4.381 -2.544 0.000
y -2.544 -5.879 0.000
z 0.000 0.000 1.498
Polar
3z2-r22.995
x2-y26.840
xy-2.544
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.875 0.590 0.000
y 0.590 8.110 0.000
z 0.000 0.000 8.297


<r2> (average value of r2) Å2
<r2> 197.044
(<r2>)1/2 14.037

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-1072.944030
Energy at 298.15K 
HF Energy-1072.944030
Nuclear repulsion energy262.202089
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 BLYP/6-31G(2df,p)
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 3029 3013 2.80 79.52 0.21 0.34
2 A 2830 2814 63.19 138.36 0.33 0.50
3 A 1774 1764 119.33 17.18 0.38 0.55
4 A 1358 1350 13.06 5.53 0.70 0.83
5 A 1204 1197 13.47 4.44 0.74 0.85
6 A 1156 1150 11.06 7.92 0.69 0.82
7 A 979 974 11.12 2.91 0.59 0.74
8 A 880 875 12.75 4.09 0.57 0.73
9 A 735 731 66.01 3.99 0.68 0.81
10 A 602 599 34.63 12.42 0.07 0.13
11 A 577 574 60.61 8.47 0.47 0.64
12 A 320 318 2.96 3.78 0.16 0.28
13 A 257 255 3.06 5.66 0.58 0.73
14 A 208 207 1.59 1.65 0.71 0.83
15 A 87 87 7.51 1.66 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 7997.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7953.8 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 BLYP/6-31G(2df,p)
ABC
0.11912 0.08767 0.05379

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.090 -0.009 0.538
C2 -0.670 -1.320 0.227
H3 0.243 0.107 1.619
Cl4 1.764 -0.205 -0.177
Cl5 -0.753 1.450 -0.060
O6 -1.728 -1.384 -0.349
H7 -0.116 -2.215 0.602

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54731.09771.83041.78822.44672.2169
C21.54732.19242.70782.78561.20631.1180
H31.09772.19242.37382.37003.15942.5603
Cl41.83042.70782.37383.01503.69012.8600
Cl51.78822.78562.37003.01503.01073.7785
O62.44671.20633.15943.69013.01072.0482
H72.21691.11802.56032.86003.77852.0482

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.922 C1 C2 H7 111.548
C2 C1 H3 110.820 C2 C1 Cl4 106.276
C2 C1 Cl5 113.057 H3 C1 Cl4 105.585
H3 C1 Cl5 108.020 Cl4 C1 Cl5 112.851
O6 C2 H7 123.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.058      
2 C 0.147      
3 H 0.171      
4 Cl -0.119      
5 Cl -0.095      
6 O -0.153      
7 H 0.106      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.976 -0.694 1.932 2.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.378 -1.903 -1.154
y -1.903 -41.639 -1.576
z -1.154 -1.576 -39.894
Traceless
 xyz
x -5.611 -1.903 -1.154
y -1.903 1.497 -1.576
z -1.154 -1.576 4.114
Polar
3z2-r28.229
x2-y2-4.739
xy-1.903
xz-1.154
yz-1.576


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.789 -0.592 0.191
y -0.592 7.812 -0.321
z 0.191 -0.321 5.293


<r2> (average value of r2) Å2
<r2> 189.638
(<r2>)1/2 13.771