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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: M06-2X/3-21G

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 M06-2X/3-21G
 hartrees
Energy at 0K-1067.623880
Energy at 298.15K-1067.626327
HF Energy-1067.623880
Nuclear repulsion energy257.901052
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/3-21G
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' 3317 3180 2.22      
2 A' 3102 2974 27.67      
3 A' 1796 1722 93.57      
4 A' 1451 1391 2.57      
5 A' 1243 1191 6.49      
6 A' 1041 998 33.43      
7 A' 756 725 26.88      
8 A' 430 412 5.03      
9 A' 295 283 25.63      
10 A' 242 232 1.85      
11 A" 1246 1194 24.54      
12 A" 1063 1019 23.01      
13 A" 721 691 108.20      
14 A" 302 290 2.68      
15 A" 82 79 8.43      

Unscaled Zero Point Vibrational Energy (zpe) 8543.5 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 8190.6 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 M06-2X/3-21G
ABC
0.10027 0.09158 0.05037

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.349 0.258 0.000
C2 -0.943 1.059 0.000
H3 1.239 0.877 0.000
Cl4 0.349 -0.807 1.509
Cl5 0.349 -0.807 -1.509
O6 -0.962 2.278 0.000
H7 -1.835 0.420 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52061.08391.84701.84702.40872.1904
C21.52062.18982.72592.72591.21921.0974
H31.08392.18982.42982.42982.60953.1079
Cl41.84702.72592.42983.01893.67632.9249
Cl51.84702.72592.42983.01893.67632.9249
O62.40871.21922.60953.67633.67632.0530
H72.19041.09743.10792.92492.92492.0530

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.701 C1 C2 H7 112.577
C2 C1 H3 113.374 C2 C1 Cl4 107.685
C2 C1 Cl5 107.685 H3 C1 Cl4 109.212
H3 C1 Cl5 109.212 Cl4 C1 Cl5 109.614
O6 C2 H7 124.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.703      
2 C 0.332      
3 H 0.344      
4 Cl 0.093      
5 Cl 0.093      
6 O -0.385      
7 H 0.226      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.054 -0.077 0.000 0.094
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.077 3.047 0.000
y 3.047 -49.451 0.000
z 0.000 0.000 -44.914
Traceless
 xyz
x 6.105 3.047 0.000
y 3.047 -6.455 0.000
z 0.000 0.000 0.350
Polar
3z2-r20.700
x2-y28.374
xy3.047
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.794 -0.558 0.000
y -0.558 6.213 0.000
z 0.000 0.000 6.884


<r2> (average value of r2) Å2
<r2> 199.913
(<r2>)1/2 14.139

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/3-21G
 hartrees
Energy at 0K-1067.624774
Energy at 298.15K 
HF Energy-1067.624774
Nuclear repulsion energy261.305317
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/3-21G
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 3187 3056 4.37 77.16 0.23 0.38
2 A 3042 2917 26.95 113.79 0.31 0.48
3 A 1805 1731 77.47 11.00 0.46 0.63
4 A 1431 1372 11.48 5.68 0.70 0.83
5 A 1278 1225 11.89 7.64 0.67 0.81
6 A 1205 1155 14.99 13.70 0.71 0.83
7 A 1052 1008 14.85 3.68 0.67 0.80
8 A 946 907 9.47 6.93 0.64 0.78
9 A 804 770 70.86 10.08 0.73 0.85
10 A 626 600 49.15 12.51 0.25 0.40
11 A 604 579 23.17 13.57 0.22 0.36
12 A 341 327 2.07 4.39 0.29 0.45
13 A 254 243 4.55 7.69 0.63 0.78
14 A 223 214 2.33 2.19 0.73 0.85
15 A 102 98 11.18 2.42 0.73 0.85

Unscaled Zero Point Vibrational Energy (zpe) 8449.2 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 8100.2 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/3-21G
ABC
0.12295 0.08510 0.05355

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.096 -0.044 0.567
C2 -0.632 -1.332 0.198
H3 0.234 0.068 1.639
Cl4 1.795 -0.156 -0.176
Cl5 -0.804 1.413 -0.061
O6 -1.726 -1.371 -0.334
H7 -0.050 -2.223 0.470

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52421.08741.85791.82432.42632.1859
C21.52422.18762.72292.76281.21681.0985
H31.08742.18762.40442.40403.13102.5875
Cl41.85792.72292.40443.03823.72752.8457
Cl51.82432.76282.40403.03822.94523.7516
O62.42631.21683.13103.72752.94522.0445
H72.18591.09852.58752.84573.75162.0445

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.170 C1 C2 H7 111.888
C2 C1 H3 112.715 C2 C1 Cl4 106.826
C2 C1 Cl5 110.880 H3 C1 Cl4 106.497
H3 C1 Cl5 108.654 Cl4 C1 Cl5 111.199
O6 C2 H7 123.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.720      
2 C 0.320      
3 H 0.340      
4 Cl 0.078      
5 Cl 0.124      
6 O -0.368      
7 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.027 -1.269 2.317 2.834
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.091 -1.795 -0.961
y -1.795 -42.536 -1.521
z -0.961 -1.521 -40.589
Traceless
 xyz
x -7.528 -1.795 -0.961
y -1.795 2.304 -1.521
z -0.961 -1.521 5.224
Polar
3z2-r210.447
x2-y2-6.555
xy-1.795
xz-0.961
yz-1.521


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.392 -0.994 0.109
y -0.994 5.726 -0.422
z 0.109 -0.422 3.472


<r2> (average value of r2) Å2
<r2> 191.177
(<r2>)1/2 13.827