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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3LYP/6-31G

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 B3LYP/6-31G
 hartrees
Energy at 0K-1072.917718
Energy at 298.15K-1072.920077
HF Energy-1072.917718
Nuclear repulsion energy255.643396
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 B3LYP/6-31G
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' 3225 3102 0.15      
2 A' 3063 2946 35.62      
3 A' 1729 1664 108.05      
4 A' 1424 1370 5.55      
5 A' 1235 1188 10.29      
6 A' 1072 1031 25.11      
7 A' 742 714 29.95      
8 A' 418 402 6.13      
9 A' 315 303 29.32      
10 A' 238 229 2.05      
11 A" 1235 1188 23.76      
12 A" 1023 984 22.36      
13 A" 641 616 138.78      
14 A" 275 265 3.34      
15 A" 80 77 10.54      

Unscaled Zero Point Vibrational Energy (zpe) 8357.0 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 8039.4 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 B3LYP/6-31G
ABC
0.09702 0.09113 0.04937

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.401 0.020 0.000
C2 -0.176 1.420 0.000
H3 1.486 0.012 0.000
Cl4 -0.176 -0.866 1.536
Cl5 -0.176 -0.866 -1.536
O6 0.550 2.413 0.000
H7 -1.273 1.477 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51371.08561.86471.86472.39742.2184
C21.51372.17762.75402.75401.23001.0986
H31.08562.17762.42762.42762.57643.1233
Cl41.86472.75402.42763.07283.69273.0085
Cl51.86472.75402.42763.07283.69273.0085
O62.39741.23002.57643.69273.69272.0493
H72.21841.09863.12333.00853.00852.0493

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.462 C1 C2 H7 115.337
C2 C1 H3 112.776 C2 C1 Cl4 108.766
C2 C1 Cl5 108.766 H3 C1 Cl4 107.794
H3 C1 Cl5 107.794 Cl4 C1 Cl5 110.962
O6 C2 H7 123.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.527      
2 C 0.296      
3 H 0.270      
4 Cl 0.063      
5 Cl 0.063      
6 O -0.337      
7 H 0.171      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.209 -0.374 0.000 0.429
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.881 -3.426 0.000
y -3.426 -49.678 0.000
z 0.000 0.000 -44.256
Traceless
 xyz
x 6.086 -3.426 0.000
y -3.426 -7.110 0.000
z 0.000 0.000 1.024
Polar
3z2-r22.047
x2-y28.797
xy-3.426
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.420 0.997 0.000
y 0.997 6.740 0.000
z 0.000 0.000 7.418


<r2> (average value of r2) Å2
<r2> 203.109
(<r2>)1/2 14.252

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/6-31G
 hartrees
Energy at 0K-1072.914946
Energy at 298.15K 
HF Energy-1072.914946
Nuclear repulsion energy258.502558
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 B3LYP/6-31G
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 3171 3051 2.14 88.88 0.22 0.35
2 A 3026 2911 38.12 141.54 0.32 0.48
3 A 1743 1677 96.76 17.96 0.43 0.60
4 A 1422 1368 12.33 5.86 0.68 0.81
5 A 1270 1222 11.04 9.47 0.68 0.81
6 A 1217 1171 12.84 15.47 0.69 0.82
7 A 1034 995 12.81 2.32 0.72 0.83
8 A 945 909 4.41 8.23 0.54 0.70
9 A 768 739 73.64 7.54 0.71 0.83
10 A 601 578 39.45 14.37 0.11 0.21
11 A 575 553 59.95 13.49 0.47 0.64
12 A 333 320 2.67 5.86 0.24 0.38
13 A 255 245 4.51 8.09 0.61 0.76
14 A 217 209 2.06 2.71 0.74 0.85
15 A 83 80 12.80 2.59 0.70 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8330.1 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 8013.5 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 B3LYP/6-31G
ABC
0.11848 0.08372 0.05198

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.078 -0.048 0.541
C2 -0.643 -1.341 0.198
H3 0.218 0.066 1.615
Cl4 1.815 -0.170 -0.169
Cl5 -0.802 1.449 -0.060
O6 -1.748 -1.407 -0.330
H7 -0.073 -2.238 0.486

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51971.08941.88121.83722.43662.1959
C21.51972.17432.74772.80651.22591.1014
H31.08942.17432.40702.40003.13262.5814
Cl41.88122.74772.40703.07933.77482.8758
Cl51.83722.80652.40003.07933.02073.7979
O62.43661.22593.13263.77483.02072.0402
H72.19591.10142.58142.87583.79792.0402

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.767 C1 C2 H7 112.838
C2 C1 H3 111.837 C2 C1 Cl4 107.313
C2 C1 Cl5 113.111 H3 C1 Cl4 105.102
H3 C1 Cl5 107.419 Cl4 C1 Cl5 111.810
O6 C2 H7 122.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.547      
2 C 0.284      
3 H 0.268      
4 Cl 0.044      
5 Cl 0.099      
6 O -0.315      
7 H 0.168      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.193 -1.043 2.358 2.841
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.176 -2.224 -1.197
y -2.224 -42.324 -1.640
z -1.197 -1.640 -40.284
Traceless
 xyz
x -7.872 -2.224 -1.197
y -2.224 2.406 -1.640
z -1.197 -1.640 5.466
Polar
3z2-r210.932
x2-y2-6.852
xy-2.224
xz-1.197
yz-1.640


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.128 -0.900 0.192
y -0.900 6.321 -0.388
z 0.192 -0.388 3.760


<r2> (average value of r2) Å2
<r2> 195.482
(<r2>)1/2 13.981