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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C1 1A
1 2 yes C1 1A

Conformer 1 (C1)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-1072.788591
Energy at 298.15K 
HF Energy-1072.439202
Nuclear repulsion energy263.653150
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 B2PLYP=FULLultrafine/aug-cc-pVTZ
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' 3183 3052 1.63      
2 A' 2989 2867 32.26      
3 A' 1790 1717 161.89      
4 A' 1406 1348 1.52      
5 A' 1236 1185 7.51      
6 A' 1074 1031 26.67      
7 A' 786 754 20.29      
8 A' 440 422 4.15      
9 A' 325 312 22.25      
10 A' 252 242 1.86      
11 A" 1245 1194 21.43      
12 A" 1020 978 19.31      
13 A" 727 697 111.43      
14 A" 284 272 4.53      
15 A" 85 81 7.92      

Unscaled Zero Point Vibrational Energy (zpe) 8420.2 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 8075.8 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
0.10495 0.09555 0.05266

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.393 -0.018 0.000
C2 -0.171 1.390 0.000
H3 1.474 -0.010 0.000
Cl4 -0.171 -0.840 1.475
Cl5 -0.171 -0.840 -1.475
O6 0.534 2.362 0.000
H7 -1.270 1.438 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51711.08111.78031.78032.38482.2109
C21.51712.16042.67372.67371.20121.1003
H31.08112.16042.36042.36042.55213.1032
Cl41.78032.67372.36042.95003.59562.9280
Cl51.78032.67372.36042.95003.59562.9280
O62.38481.20122.55213.59563.59562.0274
H72.21091.10033.10322.92802.92802.0274

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.218 C1 C2 H7 114.335
C2 C1 H3 111.405 C2 C1 Cl4 108.095
C2 C1 Cl5 108.095 H3 C1 Cl4 108.687
H3 C1 Cl5 108.687 Cl4 C1 Cl5 111.898
O6 C2 H7 123.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.276      
2 C 0.017      
3 H 0.243      
4 Cl -0.232      
5 Cl -0.232      
6 O -0.549      
7 H 0.476      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.380 -0.919 0.000 0.995
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.269 -3.032 0.005
y -3.032 -49.102 0.022
z 0.005 0.022 -43.027
Traceless
 xyz
x 4.795 -3.032 0.005
y -3.032 -6.953 0.022
z 0.005 0.022 2.158
Polar
3z2-r24.316
x2-y27.832
xy-3.032
xz0.005
yz0.022


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.222 0.616 0.000
y 0.616 9.173 -0.000
z 0.000 -0.000 9.208


<r2> (average value of r2) Å2
<r2> 192.215
(<r2>)1/2 13.864

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-1072.785326
Energy at 298.15K 
HF Energy-1072.435782
Nuclear repulsion energy266.326399
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 B2PLYP=FULLultrafine/aug-cc-pVTZ
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 3129 3001 5.24 78.70 0.15 0.26
2 A 2972 2850 45.65 135.09 0.27 0.43
3 A 1803 1729 131.86 18.62 0.39 0.56
4 A 1402 1345 11.94 3.21 0.30 0.47
5 A 1276 1224 9.65 2.14 0.75 0.86
6 A 1223 1173 11.24 4.60 0.67 0.80
7 A 1036 994 14.66 1.86 0.34 0.51
8 A 940 902 8.39 3.01 0.56 0.72
9 A 808 774 72.71 5.81 0.71 0.83
10 A 646 620 33.23 14.27 0.07 0.13
11 A 615 590 34.05 6.18 0.43 0.60
12 A 343 329 1.76 3.57 0.12 0.21
13 A 273 262 3.38 3.18 0.59 0.74
14 A 218 209 2.75 0.98 0.65 0.78
15 A 86 82 10.11 1.33 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8384.6 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 8041.7 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
0.12400 0.09003 0.05534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.095 -0.021 0.521
C2 -0.701 -1.283 0.201
H3 0.225 0.065 1.595
Cl4 1.732 -0.251 -0.169
Cl5 -0.684 1.446 -0.058
O6 -1.779 -1.295 -0.321
H7 -0.175 -2.201 0.507

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52561.08511.79141.75942.41712.1961
C21.52562.14932.66802.74151.19771.1014
H31.08512.14932.34112.33803.08852.5455
Cl41.79142.66802.34112.95443.66562.8091
Cl51.75942.74152.33802.95442.96373.7255
O62.41711.19773.08853.66562.96372.0197
H72.19611.10142.54552.80913.72552.0197

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.706 C1 C2 H7 112.432
C2 C1 H3 109.678 C2 C1 Cl4 106.824
C2 C1 Cl5 112.946 H3 C1 Cl4 106.352
H3 C1 Cl5 108.208 Cl4 C1 Cl5 112.615
O6 C2 H7 122.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.194      
2 C 0.018      
3 H 0.237      
4 Cl -0.222      
5 Cl -0.188      
6 O -0.500      
7 H 0.460      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.324 -0.693 1.931 2.441
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.002 -2.228 -1.336
y -2.228 -42.166 -1.661
z -1.336 -1.661 -40.653
Traceless
 xyz
x -6.592 -2.228 -1.336
y -2.228 2.161 -1.661
z -1.336 -1.661 4.431
Polar
3z2-r28.862
x2-y2-5.836
xy-2.228
xz-1.336
yz-1.661


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.814 -0.525 0.212
y -0.525 8.812 -0.209
z 0.212 -0.209 6.654


<r2> (average value of r2) Å2
<r2> 185.379
(<r2>)1/2 13.615