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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-1073.127470
Energy at 298.15K-1073.129986
HF Energy-1073.127470
Nuclear repulsion energy264.419205
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 B1B95/6-311G**
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' 3190 3063 1.25      
2 A' 2980 2861 45.15      
3 A' 1871 1797 181.92      
4 A' 1405 1349 4.31      
5 A' 1221 1173 10.79      
6 A' 1072 1029 31.33      
7 A' 796 764 24.44      
8 A' 442 425 5.18      
9 A' 320 307 23.92      
10 A' 259 249 2.81      
11 A" 1263 1213 22.87      
12 A" 1029 988 21.55      
13 A" 740 710 139.30      
14 A" 275 264 3.68      
15 A" 89 85 7.72      

Unscaled Zero Point Vibrational Energy (zpe) 8475.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8137.6 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 B1B95/6-311G**
ABC
0.10572 0.09591 0.05295

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.386 -0.019 0.000
C2 -0.171 1.395 0.000
H3 1.469 -0.001 0.000
Cl4 -0.171 -0.839 1.469
Cl5 -0.171 -0.839 -1.469
O6 0.540 2.352 0.000
H7 -1.274 1.448 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51971.08371.77241.77242.37632.2153
C21.51972.15372.67402.67401.19191.1044
H31.08372.15372.35622.35622.53023.1024
Cl41.77242.67402.35622.93893.58452.9340
Cl51.77242.67402.35622.93893.58452.9340
O62.37631.19192.53023.58453.58452.0262
H72.21531.10443.10242.93402.93402.0262

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.945 C1 C2 H7 114.243
C2 C1 H3 110.519 C2 C1 Cl4 108.393
C2 C1 Cl5 108.393 H3 C1 Cl4 108.766
H3 C1 Cl5 108.766 Cl4 C1 Cl5 112.009
O6 C2 H7 123.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.411      
2 C 0.247      
3 H 0.258      
4 Cl 0.011      
5 Cl 0.011      
6 O -0.246      
7 H 0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.310 -0.541 0.000 0.624
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.021 -2.813 0.000
y -2.813 -48.489 0.000
z 0.000 0.000 -43.102
Traceless
 xyz
x 4.775 -2.813 0.000
y -2.813 -6.428 0.000
z 0.000 0.000 1.653
Polar
3z2-r23.306
x2-y27.468
xy-2.813
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.079 0.701 0.000
y 0.701 7.031 0.000
z 0.000 0.000 7.529


<r2> (average value of r2) Å2
<r2> 191.173
(<r2>)1/2 13.827

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-1073.124891
Energy at 298.15K 
HF Energy-1073.124891
Nuclear repulsion energy267.160420
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 B1B95/6-311G**
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 3135 3010 5.53 82.47 0.20 0.33
2 A 2966 2848 56.77 146.42 0.32 0.48
3 A 1885 1810 156.56 15.33 0.53 0.69
4 A 1398 1343 16.45 3.67 0.49 0.66
5 A 1271 1220 17.41 4.16 0.70 0.82
6 A 1232 1183 10.17 8.30 0.74 0.85
7 A 1040 998 15.36 2.02 0.49 0.66
8 A 943 905 11.48 5.52 0.62 0.77
9 A 822 789 90.21 6.65 0.71 0.83
10 A 655 629 42.44 8.17 0.11 0.19
11 A 619 594 35.72 7.28 0.40 0.58
12 A 344 330 1.78 2.97 0.27 0.42
13 A 277 266 3.07 5.92 0.66 0.80
14 A 217 208 2.72 1.71 0.70 0.82
15 A 92 88 10.54 2.11 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8447.2 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8110.2 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 B1B95/6-311G**
ABC
0.12564 0.09013 0.05560

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.099 -0.022 0.514
C2 -0.703 -1.281 0.192
H3 0.226 0.060 1.592
Cl4 1.732 -0.248 -0.167
Cl5 -0.685 1.437 -0.057
O6 -1.778 -1.282 -0.314
H7 -0.172 -2.205 0.488

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52701.08791.78381.75242.40762.1998
C21.52702.15012.66892.73031.18861.1054
H31.08792.15012.33512.33363.07452.5513
Cl41.78382.66892.33512.94803.66222.8080
Cl51.75242.73032.33362.94802.94253.7185
O62.40761.18863.07453.66222.94252.0183
H72.19981.10542.55132.80803.71852.0183

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.422 C1 C2 H7 112.378
C2 C1 H3 109.474 C2 C1 Cl4 107.183
C2 C1 Cl5 112.544 H3 C1 Cl4 106.267
H3 C1 Cl5 108.207 Cl4 C1 Cl5 112.952
O6 C2 H7 123.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.406      
2 C 0.230      
3 H 0.252      
4 Cl -0.002      
5 Cl 0.027      
6 O -0.228      
7 H 0.128      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.142 -0.881 1.971 2.442
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.761 -2.028 -1.180
y -2.028 -41.831 -1.518
z -1.180 -1.518 -40.505
Traceless
 xyz
x -6.593 -2.028 -1.180
y -2.028 2.302 -1.518
z -1.180 -1.518 4.291
Polar
3z2-r28.582
x2-y2-5.930
xy-2.028
xz-1.180
yz-1.518


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.000 -0.839 0.126
y -0.839 6.893 -0.391
z 0.126 -0.391 4.367


<r2> (average value of r2) Å2
<r2> 184.373
(<r2>)1/2 13.578