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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: BLYP/3-21G*

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 BLYP/3-21G*
 hartrees
Energy at 0K-1067.903527
Energy at 298.15K-1067.905769
HF Energy-1067.903527
Nuclear repulsion energy256.803508
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 BLYP/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' 3108 3088 0.14      
2 A' 2886 2867 56.38      
3 A' 1664 1653 87.23      
4 A' 1390 1381 2.33      
5 A' 1186 1178 8.47      
6 A' 949 942 36.75      
7 A' 704 699 20.33      
8 A' 400 397 3.88      
9 A' 298 296 22.68      
10 A' 237 235 1.30      
11 A" 1211 1203 17.83      
12 A" 996 990 19.40      
13 A" 597 593 144.08      
14 A" 272 270 3.76      
15 A" 82 81 6.27      

Unscaled Zero Point Vibrational Energy (zpe) 7989.0 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 7937.0 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 BLYP/3-21G*
ABC
0.09930 0.09075 0.04988

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.346 0.224 0.000
C2 -0.949 1.070 0.000
H3 1.243 0.850 0.000
Cl4 0.346 -0.808 1.517
Cl5 0.346 -0.808 -1.517
O6 -0.943 2.305 0.000
H7 -1.859 0.433 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54781.09371.83491.83492.44832.2155
C21.54782.20302.74052.74051.23481.1107
H31.09372.20302.42002.42002.62543.1298
Cl41.83492.74052.42003.03443.69562.9509
Cl51.83492.74052.42003.03443.69562.9509
O62.44831.23482.62543.69563.69562.0842
H72.21551.11073.12982.95092.95092.0842

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.858 C1 C2 H7 111.838
C2 C1 H3 111.877 C2 C1 Cl4 107.918
C2 C1 Cl5 107.918 H3 C1 Cl4 108.800
H3 C1 Cl5 108.800 Cl4 C1 Cl5 111.554
O6 C2 H7 125.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.469      
2 C 0.278      
3 H 0.291      
4 Cl 0.027      
5 Cl 0.027      
6 O -0.344      
7 H 0.189      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.118 -0.230 0.000 0.259
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.917 2.436 0.000
y 2.436 -47.862 0.000
z 0.000 0.000 -43.251
Traceless
 xyz
x 4.640 2.436 0.000
y 2.436 -5.778 0.000
z 0.000 0.000 1.138
Polar
3z2-r22.277
x2-y26.946
xy2.436
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.743 -0.798 0.000
y -0.798 6.957 0.000
z 0.000 0.000 7.349


<r2> (average value of r2) Å2
<r2> 200.881
(<r2>)1/2 14.173

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-1067.902426
Energy at 298.15K 
HF Energy-1067.902426
Nuclear repulsion energy260.018466
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 BLYP/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 3052 3033 1.75 87.12 0.22 0.36
2 A 2859 2841 63.61 140.42 0.33 0.50
3 A 1677 1667 74.60 13.17 0.41 0.58
4 A 1379 1370 8.50 7.67 0.74 0.85
5 A 1225 1217 12.52 8.70 0.74 0.85
6 A 1183 1175 10.55 13.14 0.71 0.83
7 A 985 979 11.04 5.61 0.62 0.77
8 A 862 857 19.22 2.92 0.54 0.70
9 A 716 712 52.34 4.00 0.67 0.81
10 A 590 586 34.46 12.84 0.08 0.15
11 A 557 553 76.80 11.19 0.47 0.64
12 A 323 321 4.27 4.60 0.20 0.33
13 A 254 253 2.81 8.05 0.57 0.73
14 A 212 211 1.73 2.14 0.71 0.83
15 A 97 97 7.49 2.23 0.69 0.82

Unscaled Zero Point Vibrational Energy (zpe) 7986.6 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 7934.6 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 BLYP/3-21G*
ABC
0.11952 0.08510 0.05301

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -0.012 0.556
C2 -0.667 -1.324 0.228
H3 0.251 0.099 1.638
Cl4 1.789 -0.196 -0.181
Cl5 -0.773 1.442 -0.061
O6 -1.752 -1.383 -0.351
H7 -0.094 -2.208 0.587

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.55361.09791.85401.80402.47522.2046
C21.55362.20352.73322.78281.23131.1129
H31.09792.20352.40022.39583.18832.5583
Cl41.85402.73322.40023.04353.73882.8613
Cl51.80402.78282.39583.04353.00413.7687
O62.47521.23133.18833.73883.00412.0754
H72.20461.11292.55832.86133.76872.0754

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 125.046 C1 C2 H7 110.445
C2 C1 H3 111.241 C2 C1 Cl4 106.326
C2 C1 Cl5 111.733 H3 C1 Cl4 105.943
H3 C1 Cl5 108.854 Cl4 C1 Cl5 112.603
O6 C2 H7 124.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.478      
2 C 0.268      
3 H 0.289      
4 Cl 0.010      
5 Cl 0.049      
6 O -0.328      
7 H 0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.832 -0.886 2.021 2.358
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.121 -1.745 -1.042
y -1.745 -42.023 -1.508
z -1.042 -1.508 -40.314
Traceless
 xyz
x -5.952 -1.745 -1.042
y -1.745 1.694 -1.508
z -1.042 -1.508 4.258
Polar
3z2-r28.515
x2-y2-5.097
xy-1.745
xz-1.042
yz-1.508


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.914 -0.781 0.199
y -0.781 6.614 -0.395
z 0.199 -0.395 4.094


<r2> (average value of r2) Å2
<r2> 192.401
(<r2>)1/2 13.871