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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: M06-2X/6-31+G**

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 M06-2X/6-31+G**
 hartrees
Energy at 0K-1072.887328
Energy at 298.15K-1072.889895
HF Energy-1072.887328
Nuclear repulsion energy263.638426
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 M06-2X/6-31+G**
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' 3197 3044 1.67      
2 A' 3049 2903 33.15      
3 A' 1892 1801 188.85      
4 A' 1401 1334 3.04      
5 A' 1230 1171 7.94      
6 A' 1087 1035 27.05      
7 A' 806 767 23.95      
8 A' 451 429 5.14      
9 A' 333 317 25.53      
10 A' 257 245 1.90      
11 A" 1263 1203 24.66      
12 A" 1031 982 27.48      
13 A" 775 738 115.73      
14 A" 291 277 3.88      
15 A" 91 87 9.57      

Unscaled Zero Point Vibrational Energy (zpe) 8576.2 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 8166.2 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 M06-2X/6-31+G**
ABC
0.10534 0.09523 0.05269

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.390 -0.019 0.000
C2 -0.172 1.398 0.000
H3 1.478 -0.000 0.000
Cl4 -0.172 -0.842 1.472
Cl5 -0.172 -0.842 -1.472
O6 0.544 2.360 0.000
H7 -1.276 1.460 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52431.08831.77731.77732.38442.2275
C21.52432.16272.68012.68011.19981.1057
H31.08832.16272.36572.36572.53853.1170
Cl41.77732.68012.36572.94343.59632.9466
Cl51.77732.68012.36572.94343.59632.9466
O62.38441.19982.53853.59633.59632.0310
H72.22751.10573.11702.94662.94662.0310

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.705 C1 C2 H7 114.830
C2 C1 H3 110.641 C2 C1 Cl4 108.293
C2 C1 Cl5 108.293 H3 C1 Cl4 108.908
H3 C1 Cl5 108.908 Cl4 C1 Cl5 111.802
O6 C2 H7 123.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.425      
2 C 0.202      
3 H 0.276      
4 Cl 0.047      
5 Cl 0.047      
6 O -0.321      
7 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.365 -0.754 0.000 0.838
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.165 -3.267 0.000
y -3.267 -49.332 0.000
z 0.000 0.000 -43.325
Traceless
 xyz
x 5.163 -3.267 0.000
y -3.267 -7.087 0.000
z 0.000 0.000 1.924
Polar
3z2-r23.847
x2-y28.167
xy-3.267
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.144 0.752 0.000
y 0.752 7.862 0.000
z 0.000 0.000 8.038


<r2> (average value of r2) Å2
<r2> 192.308
(<r2>)1/2 13.868

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-1072.885042
Energy at 298.15K 
HF Energy-1072.885042
Nuclear repulsion energy266.258974
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 M06-2X/6-31+G**
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 3143 2992 5.19 89.70 0.19 0.32
2 A 3017 2873 40.92 136.57 0.31 0.47
3 A 1904 1813 158.49 16.91 0.40 0.58
4 A 1402 1335 15.24 3.46 0.54 0.70
5 A 1278 1217 13.87 3.70 0.69 0.82
6 A 1244 1184 11.85 8.06 0.74 0.85
7 A 1050 1000 14.75 2.57 0.47 0.64
8 A 950 904 8.75 6.75 0.60 0.75
9 A 842 802 84.81 7.87 0.69 0.81
10 A 661 629 40.20 10.97 0.10 0.18
11 A 612 582 27.93 6.08 0.53 0.69
12 A 352 335 1.03 4.04 0.21 0.34
13 A 279 266 3.71 4.22 0.68 0.81
14 A 224 213 3.26 1.22 0.70 0.82
15 A 82 78 12.61 2.04 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 8518.6 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 8111.4 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 M06-2X/6-31+G**
ABC
0.12627 0.08888 0.05501

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.101 -0.034 0.508
C2 -0.722 -1.280 0.161
H3 0.212 0.033 1.592
Cl4 1.740 -0.269 -0.159
Cl5 -0.660 1.448 -0.059
O6 -1.831 -1.245 -0.285
H7 -0.191 -2.226 0.379

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53281.09191.78561.75932.41462.2146
C21.53282.15512.68092.73711.19651.1063
H31.09192.15512.34402.34203.05552.5953
Cl41.78562.68092.34402.95283.70492.8015
Cl51.75932.73712.34202.95282.94563.7289
O62.41461.19653.05553.70492.94562.0233
H72.21461.10632.59532.80153.72892.0233

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 123.973 C1 C2 H7 113.113
C2 C1 H3 109.236 C2 C1 Cl4 107.539
C2 C1 Cl5 112.306 H3 C1 Cl4 106.598
H3 C1 Cl5 108.161 Cl4 C1 Cl5 112.808
O6 C2 H7 122.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.380      
2 C 0.171      
3 H 0.269      
4 Cl 0.029      
5 Cl 0.055      
6 O -0.310      
7 H 0.165      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.353 -0.926 1.955 2.551
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.711 -2.143 -1.174
y -2.143 -41.781 -1.457
z -1.174 -1.457 -40.644
Traceless
 xyz
x -7.498 -2.143 -1.174
y -2.143 2.897 -1.457
z -1.174 -1.457 4.602
Polar
3z2-r29.203
x2-y2-6.930
xy-2.143
xz-1.174
yz-1.457


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.728 -0.678 0.203
y -0.678 7.597 -0.234
z 0.203 -0.234 5.411


<r2> (average value of r2) Å2
<r2> 185.880
(<r2>)1/2 13.634