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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*
 hartrees
Energy at 0K-1073.125046
Energy at 298.15K-1073.127556
HF Energy-1073.125046
Nuclear repulsion energy264.414417
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 B1B95/6-311G*
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' 3196 3064 1.78      
2 A' 2991 2867 51.27      
3 A' 1875 1797 184.67      
4 A' 1416 1358 4.70      
5 A' 1233 1182 11.19      
6 A' 1074 1030 30.81      
7 A' 798 765 24.34      
8 A' 443 425 5.29      
9 A' 321 308 23.53      
10 A' 259 248 2.78      
11 A" 1278 1225 23.04      
12 A" 1026 983 22.03      
13 A" 740 709 140.16      
14 A" 275 264 3.65      
15 A" 89 86 7.72      

Unscaled Zero Point Vibrational Energy (zpe) 8507.0 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8154.8 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 B1B95/6-311G*
ABC
0.10566 0.09594 0.05294

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.386 -0.020 0.000
C2 -0.170 1.394 0.000
H3 1.470 -0.002 0.000
Cl4 -0.170 -0.839 1.470
Cl5 -0.170 -0.839 -1.470
O6 0.537 2.353 0.000
H7 -1.273 1.450 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51931.08381.77231.77232.37782.2166
C21.51932.15402.67312.67311.19171.1045
H31.08382.15402.35602.35602.53363.1038
Cl41.77232.67312.35602.93993.58462.9350
Cl51.77232.67312.35602.93993.58462.9350
O62.37781.19172.53363.58463.58462.0232
H72.21661.10453.10382.93502.93502.0232

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.121 C1 C2 H7 114.373
C2 C1 H3 110.561 C2 C1 Cl4 108.359
C2 C1 Cl5 108.359 H3 C1 Cl4 108.747
H3 C1 Cl5 108.747 Cl4 C1 Cl5 112.074
O6 C2 H7 123.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.516      
2 C 0.178      
3 H 0.336      
4 Cl 0.019      
5 Cl 0.019      
6 O -0.247      
7 H 0.211      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.304 -0.544 0.000 0.623
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.012 -2.803 0.000
y -2.803 -48.529 0.000
z 0.000 0.000 -43.133
Traceless
 xyz
x 4.820 -2.803 0.000
y -2.803 -6.457 0.000
z 0.000 0.000 1.637
Polar
3z2-r23.275
x2-y27.518
xy-2.803
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.053 0.704 0.000
y 0.704 6.994 0.000
z 0.000 0.000 7.503


<r2> (average value of r2) Å2
<r2> 191.212
(<r2>)1/2 13.828

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-1073.122372
Energy at 298.15K 
HF Energy-1073.122372
Nuclear repulsion energy267.167851
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 B1B95/6-311G*
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 3140 3010 6.19 81.72 0.21 0.35
2 A 2975 2852 63.63 145.20 0.33 0.49
3 A 1888 1810 157.57 15.45 0.52 0.69
4 A 1410 1352 17.03 3.86 0.55 0.71
5 A 1285 1232 18.09 4.56 0.70 0.82
6 A 1248 1197 9.87 8.53 0.75 0.85
7 A 1039 996 15.93 2.04 0.51 0.67
8 A 944 904 10.61 5.73 0.62 0.76
9 A 822 788 90.81 6.58 0.71 0.83
10 A 655 628 40.80 8.31 0.10 0.18
11 A 622 596 37.72 7.31 0.41 0.59
12 A 344 330 1.88 2.87 0.27 0.42
13 A 277 266 3.12 6.05 0.66 0.80
14 A 217 208 2.64 1.72 0.70 0.83
15 A 92 88 10.44 2.13 0.72 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8479.4 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8128.4 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 B1B95/6-311G*
ABC
0.12538 0.09026 0.05565

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.099 -0.020 0.517
C2 -0.699 -1.281 0.197
H3 0.229 0.066 1.593
Cl4 1.731 -0.245 -0.168
Cl5 -0.689 1.437 -0.058
O6 -1.770 -1.290 -0.318
H7 -0.174 -2.205 0.502

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52671.08801.78401.75252.40892.2019
C21.52672.15152.66692.72971.18841.1055
H31.08802.15152.33532.33373.08062.5516
Cl41.78402.66692.33532.94863.65692.8138
Cl51.75252.72972.33372.94862.94433.7198
O62.40891.18843.08063.65692.94432.0149
H72.20191.10552.55162.81383.71982.0149

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.587 C1 C2 H7 112.565
C2 C1 H3 109.601 C2 C1 Cl4 107.072
C2 C1 Cl5 112.519 H3 C1 Cl4 106.264
H3 C1 Cl5 108.201 Cl4 C1 Cl5 112.976
O6 C2 H7 122.848
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.509      
2 C 0.157      
3 H 0.329      
4 Cl 0.007      
5 Cl 0.036      
6 O -0.229      
7 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.136 -0.868 1.994 2.453
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.747 -2.048 -1.182
y -2.048 -41.876 -1.548
z -1.182 -1.548 -40.516
Traceless
 xyz
x -6.550 -2.048 -1.182
y -2.048 2.255 -1.548
z -1.182 -1.548 4.295
Polar
3z2-r28.591
x2-y2-5.870
xy-2.048
xz-1.182
yz-1.548


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.970 -0.846 0.136
y -0.846 6.856 -0.392
z 0.136 -0.392 4.352


<r2> (average value of r2) Å2
<r2> 184.331
(<r2>)1/2 13.577