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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B3PW91/6-31G(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 B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-1072.861386
Energy at 298.15K-1072.863855
HF Energy-1072.861386
Nuclear repulsion energy263.692624
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 B3PW91/6-31G(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' 3169 3046 0.95      
2 A' 2962 2848 41.75      
3 A' 1857 1786 160.16      
4 A' 1398 1344 3.06      
5 A' 1201 1154 7.20      
6 A' 1062 1021 28.33      
7 A' 786 756 22.89      
8 A' 439 422 4.01      
9 A' 316 304 22.88      
10 A' 251 242 2.44      
11 A" 1228 1181 22.80      
12 A" 1016 977 16.50      
13 A" 734 706 121.54      
14 A" 274 263 3.79      
15 A" 86 83 6.56      

Unscaled Zero Point Vibrational Energy (zpe) 8389.6 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 8065.7 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 B3PW91/6-31G(2df,p)
ABC
0.10509 0.09544 0.05268

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.391 -0.022 0.000
C2 -0.171 1.396 0.000
H3 1.480 -0.013 0.000
Cl4 -0.171 -0.840 1.474
Cl5 -0.171 -0.840 -1.474
O6 0.535 2.362 0.000
H7 -1.278 1.436 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52521.08831.77681.77682.38852.2173
C21.52522.17002.67782.67781.19651.1085
H31.08832.17002.36212.36212.55643.1160
Cl41.77682.67782.36212.94753.59492.9294
Cl51.77682.67782.36212.94753.59492.9294
O62.38851.19652.55643.59493.59492.0358
H72.21731.10853.11602.92942.92942.0358

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.245 C1 C2 H7 113.736
C2 C1 H3 111.156 C2 C1 Cl4 108.137
C2 C1 Cl5 108.137 H3 C1 Cl4 108.675
H3 C1 Cl5 108.675 Cl4 C1 Cl5 112.085
O6 C2 H7 124.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.136      
2 C 0.175      
3 H 0.219      
4 Cl -0.086      
5 Cl -0.086      
6 O -0.229      
7 H 0.144      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.249 -0.656 0.000 0.702
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.124 -2.686 0.000
y -2.686 -47.405 0.000
z 0.000 0.000 -42.127
Traceless
 xyz
x 4.642 -2.686 0.000
y -2.686 -6.280 0.000
z 0.000 0.000 1.638
Polar
3z2-r23.276
x2-y27.281
xy-2.686
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.729 0.579 0.000
y 0.579 7.612 0.000
z 0.000 0.000 7.826


<r2> (average value of r2) Å2
<r2> 191.417
(<r2>)1/2 13.835

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-1072.858933
Energy at 298.15K 
HF Energy-1072.858933
Nuclear repulsion energy266.464294
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 B3PW91/6-31G(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 3112 2992 3.86 75.04 0.21 0.35
2 A 2942 2829 52.90 124.98 0.32 0.48
3 A 1871 1798 130.80 14.59 0.40 0.57
4 A 1393 1339 13.89 4.34 0.64 0.78
5 A 1253 1205 12.54 3.45 0.75 0.86
6 A 1206 1159 11.25 7.19 0.71 0.83
7 A 1031 991 13.04 2.03 0.53 0.69
8 A 935 898 10.21 4.64 0.61 0.76
9 A 812 781 79.46 5.04 0.68 0.81
10 A 650 625 36.27 10.28 0.08 0.15
11 A 618 594 34.49 6.15 0.41 0.59
12 A 340 327 1.71 2.81 0.18 0.31
13 A 272 261 3.57 4.39 0.62 0.77
14 A 216 208 2.48 1.21 0.69 0.82
15 A 92 88 8.89 1.46 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8371.1 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 8048.0 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 B3PW91/6-31G(2df,p)
ABC
0.12414 0.09013 0.05543

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -0.017 0.521
C2 -0.699 -1.286 0.203
H3 0.234 0.075 1.601
Cl4 1.731 -0.246 -0.170
Cl5 -0.691 1.442 -0.058
O6 -1.769 -1.300 -0.324
H7 -0.164 -2.204 0.523

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53171.09251.78821.75642.41802.2030
C21.53172.16262.66962.74021.19331.1101
H31.09252.16262.34122.33993.10002.5527
Cl41.78822.66962.34122.95393.65912.8120
Cl51.75642.74022.33992.95392.95833.7295
O62.41801.19333.10003.65912.95832.0281
H72.20301.11012.55272.81203.72952.0281

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.620 C1 C2 H7 112.014
C2 C1 H3 109.865 C2 C1 Cl4 106.796
C2 C1 Cl5 112.710 H3 C1 Cl4 106.202
H3 C1 Cl5 108.171 Cl4 C1 Cl5 112.888
O6 C2 H7 123.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.154      
2 C 0.160      
3 H 0.216      
4 Cl -0.095      
5 Cl -0.069      
6 O -0.203      
7 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.131 -0.779 1.925 2.364
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.504 -1.949 -1.152
y -1.949 -41.090 -1.537
z -1.152 -1.537 -39.614
Traceless
 xyz
x -6.152 -1.949 -1.152
y -1.949 1.970 -1.537
z -1.152 -1.537 4.183
Polar
3z2-r28.366
x2-y2-5.415
xy-1.949
xz-1.152
yz-1.537


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.313 -0.608 0.166
y -0.608 7.430 -0.280
z 0.166 -0.280 5.147


<r2> (average value of r2) Å2
<r2> 184.431
(<r2>)1/2 13.581