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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1073.087688
Energy at 298.15K-1073.090178
HF Energy-1073.087688
Nuclear repulsion energy263.893874
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/cc-pVDZ
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' 3185 3062 0.91      
2 A' 2981 2865 45.87      
3 A' 1874 1801 174.98      
4 A' 1382 1328 3.89      
5 A' 1196 1150 8.84      
6 A' 1081 1039 25.28      
7 A' 790 759 25.72      
8 A' 442 425 4.34      
9 A' 316 304 23.75      
10 A' 255 245 2.53      
11 A" 1220 1173 22.10      
12 A" 1014 975 17.30      
13 A" 741 713 127.40      
14 A" 274 263 3.06      
15 A" 87 83 6.56      

Unscaled Zero Point Vibrational Energy (zpe) 8418.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8091.7 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/cc-pVDZ
ABC
0.10529 0.09567 0.05280

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.391 -0.019 0.000
C2 -0.171 1.392 0.000
H3 1.484 -0.004 0.000
Cl4 -0.171 -0.839 1.472
Cl5 -0.171 -0.839 -1.472
O6 0.536 2.359 0.000
H7 -1.283 1.435 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51881.09281.77661.77662.38182.2175
C21.51882.16522.67362.67361.19721.1132
H31.09282.16522.36682.36682.54593.1190
Cl41.77662.67362.36682.94453.59092.9291
Cl51.77662.67362.36682.94453.59092.9291
O62.38181.19722.54593.59093.59092.0401
H72.21751.11323.11902.92912.92912.0401

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.107 C1 C2 H7 113.925
C2 C1 H3 110.951 C2 C1 Cl4 108.192
C2 C1 Cl5 108.192 H3 C1 Cl4 108.798
H3 C1 Cl5 108.798 Cl4 C1 Cl5 111.924
O6 C2 H7 123.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.184      
2 C 0.244      
3 H 0.127      
4 Cl -0.027      
5 Cl -0.027      
6 O -0.166      
7 H 0.032      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.256 -0.620 0.000 0.670
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.270 -2.563 0.000
y -2.563 -47.452 0.000
z 0.000 0.000 -42.112
Traceless
 xyz
x 4.512 -2.563 0.000
y -2.563 -6.261 0.000
z 0.000 0.000 1.749
Polar
3z2-r23.498
x2-y27.181
xy-2.563
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.043 0.635 0.000
y 0.635 6.772 0.000
z 0.000 0.000 7.098


<r2> (average value of r2) Å2
<r2> 191.109
(<r2>)1/2 13.824

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/cc-pVDZ
 hartrees
Energy at 0K-1073.085352
Energy at 298.15K 
HF Energy-1073.085352
Nuclear repulsion energy266.727519
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/cc-pVDZ
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 3133 3012 4.24 89.34 0.19 0.32
2 A 2969 2854 56.61 146.98 0.31 0.47
3 A 1889 1815 149.96 14.04 0.50 0.66
4 A 1379 1326 14.27 4.38 0.56 0.72
5 A 1254 1205 12.15 3.46 0.72 0.84
6 A 1198 1151 11.03 8.50 0.73 0.85
7 A 1038 998 12.16 1.57 0.58 0.74
8 A 940 903 8.42 6.02 0.65 0.79
9 A 824 792 85.31 5.48 0.72 0.83
10 A 656 630 39.25 9.03 0.09 0.17
11 A 618 594 33.91 6.58 0.44 0.61
12 A 343 329 1.48 3.10 0.24 0.39
13 A 273 263 3.38 5.93 0.66 0.79
14 A 215 207 2.62 1.49 0.70 0.82
15 A 95 91 8.86 2.05 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8411.1 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8084.7 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/cc-pVDZ
ABC
0.12564 0.08979 0.05552

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.100 -0.023 0.519
C2 -0.692 -1.286 0.193
H3 0.231 0.065 1.604
Cl4 1.736 -0.236 -0.168
Cl5 -0.698 1.432 -0.058
O6 -1.772 -1.291 -0.316
H7 -0.147 -2.213 0.487

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52611.09671.78741.75682.40982.2040
C21.52612.16082.66962.73031.19371.1142
H31.09672.16082.34442.34403.08802.5648
Cl41.78742.66962.34442.95313.66572.8077
Cl51.75682.73032.34402.95312.93903.7266
O62.40981.19373.08803.66572.93902.0329
H72.20401.11422.56482.80773.72662.0329

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.303 C1 C2 H7 112.246
C2 C1 H3 109.861 C2 C1 Cl4 107.087
C2 C1 Cl5 112.350 H3 C1 Cl4 106.275
H3 C1 Cl5 108.226 Cl4 C1 Cl5 112.857
O6 C2 H7 123.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.211      
2 C 0.237      
3 H 0.137      
4 Cl -0.040      
5 Cl -0.006      
6 O -0.148      
7 H 0.031      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.125 -0.759 1.865 2.306
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.508 -2.019 -1.096
y -2.019 -41.173 -1.443
z -1.096 -1.443 -39.709
Traceless
 xyz
x -6.067 -2.019 -1.096
y -2.019 1.935 -1.443
z -1.096 -1.443 4.131
Polar
3z2-r28.262
x2-y2-5.335
xy-2.019
xz-1.096
yz-1.443


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.644 -0.758 0.169
y -0.758 6.651 -0.354
z 0.169 -0.354 4.298


<r2> (average value of r2) Å2
<r2> 184.132
(<r2>)1/2 13.570