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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HF/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 HF/3-21G
 hartrees
Energy at 0K-1065.467620
Energy at 298.15K-1065.470212
HF Energy-1065.467620
Nuclear repulsion energy258.554218
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 HF/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' 3417 3095 4.28      
2 A' 3262 2954 26.46      
3 A' 1928 1746 119.88      
4 A' 1547 1401 5.90      
5 A' 1325 1200 10.83      
6 A' 1103 999 35.25      
7 A' 794 719 37.67      
8 A' 445 403 7.69      
9 A' 332 300 30.55      
10 A' 257 232 1.55      
11 A" 1301 1178 39.05      
12 A" 1146 1038 24.05      
13 A" 737 667 123.18      
14 A" 312 283 2.18      
15 A" 85 77 12.70      

Unscaled Zero Point Vibrational Energy (zpe) 8994.7 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 8145.6 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 HF/3-21G
ABC
0.10025 0.09220 0.05048

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.335 0.254 0.000
C2 -0.926 1.083 0.000
H3 1.226 0.845 0.000
Cl4 0.335 -0.813 1.511
Cl5 0.335 -0.813 -1.511
O6 -0.905 2.284 0.000
H7 -1.831 0.495 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.50911.06961.84931.84932.37892.1791
C21.50912.16532.73252.73251.20141.0795
H31.06962.16532.41352.41352.57143.0771
Cl41.84932.73252.41353.02173.66202.9466
Cl51.84932.73252.41353.02173.66202.9466
O62.37891.20142.57143.66203.66202.0152
H72.17911.07953.07712.94662.94662.0152

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.318 C1 C2 H7 113.626
C2 C1 H3 113.108 C2 C1 Cl4 108.477
C2 C1 Cl5 108.477 H3 C1 Cl4 108.588
H3 C1 Cl5 108.588 Cl4 C1 Cl5 109.564
O6 C2 H7 124.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.706      
2 C 0.417      
3 H 0.370      
4 Cl 0.072      
5 Cl 0.072      
6 O -0.474      
7 H 0.249      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.051 -0.181 0.000 0.188
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.118 3.189 0.000
y 3.189 -51.311 0.000
z 0.000 0.000 -45.831
Traceless
 xyz
x 7.453 3.189 0.000
y 3.189 -7.837 0.000
z 0.000 0.000 0.384
Polar
3z2-r20.768
x2-y210.193
xy3.189
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.489 -0.433 0.000
y -0.433 6.146 0.000
z 0.000 0.000 6.855


<r2> (average value of r2) Å2
<r2> 200.011
(<r2>)1/2 14.143

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-1065.466704
Energy at 298.15K 
HF Energy-1065.466704
Nuclear repulsion energy261.763185
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 HF/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 3371 3053 5.95 76.97 0.27 0.42
2 A 3234 2929 26.96 111.61 0.33 0.49
3 A 1936 1753 98.25 17.34 0.46 0.63
4 A 1541 1395 20.19 5.07 0.68 0.81
5 A 1389 1258 10.81 9.33 0.58 0.74
6 A 1293 1171 23.96 14.91 0.71 0.83
7 A 1136 1029 12.85 5.17 0.70 0.82
8 A 1012 917 10.69 7.40 0.59 0.74
9 A 852 771 82.68 18.41 0.74 0.85
10 A 649 588 70.45 15.83 0.62 0.76
11 A 635 575 18.81 25.00 0.11 0.19
12 A 364 330 1.98 5.45 0.26 0.42
13 A 273 247 5.05 7.82 0.62 0.77
14 A 239 216 2.98 2.35 0.74 0.85
15 A 103 93 16.11 2.52 0.73 0.85

Unscaled Zero Point Vibrational Energy (zpe) 9012.4 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 8161.6 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 HF/3-21G
ABC
0.12182 0.08577 0.05347

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.082 -0.056 0.554
C2 -0.646 -1.330 0.193
H3 0.217 0.051 1.613
Cl4 1.792 -0.167 -0.171
Cl5 -0.789 1.429 -0.059
O6 -1.723 -1.372 -0.332
H7 -0.088 -2.214 0.472

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51171.07311.86021.82722.40312.1662
C21.51172.16052.72622.77441.19851.0817
H31.07312.16052.38902.38933.09372.5536
Cl41.86022.72622.38903.03653.71912.8523
Cl51.82722.77442.38933.03652.96513.7473
O62.40311.19853.09373.71912.96512.0071
H72.16621.08172.55362.85233.74732.0071

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.517 C1 C2 H7 112.224
C2 C1 H3 112.298 C2 C1 Cl4 107.447
C2 C1 Cl5 112.050 H3 C1 Cl4 105.921
H3 C1 Cl5 108.105 Cl4 C1 Cl5 110.866
O6 C2 H7 123.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.722      
2 C 0.405      
3 H 0.359      
4 Cl 0.057      
5 Cl 0.113      
6 O -0.458      
7 H 0.246      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.189 -1.394 2.563 3.151
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -50.729 -2.077 -1.182
y -2.077 -43.070 -1.754
z -1.182 -1.754 -40.977
Traceless
 xyz
x -8.705 -2.077 -1.182
y -2.077 2.783 -1.754
z -1.182 -1.754 5.922
Polar
3z2-r211.844
x2-y2-7.659
xy-2.077
xz-1.182
yz-1.754


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.408 -1.088 0.089
y -1.088 5.547 -0.439
z 0.089 -0.439 3.370


<r2> (average value of r2) Å2
<r2> 191.685
(<r2>)1/2 13.845