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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C1 bisecting, trans 1A
1 2 yes CS eclipsed, cis 1A'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2
Energy calculated at B3LYP/3-21G*
 hartrees
Energy at 0K-610.482309
Energy at 298.15K-610.485573
HF Energy-610.482309
Nuclear repulsion energy141.437943
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 B3LYP/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 3180 3059 0.67      
2 A 3094 2977 4.74      
3 A 2962 2850 67.24      
4 A 1744 1677 91.61      
5 A 1503 1446 14.79      
6 A 1439 1384 3.41      
7 A 1292 1243 12.55      
8 A 1217 1171 5.09      
9 A 1042 1003 3.18      
10 A 1012 974 41.31      
11 A 799 768 9.63      
12 A 695 668 24.08      
13 A 446 429 9.13      
14 A 291 280 9.51      
15 A 70 68 10.96      

Unscaled Zero Point Vibrational Energy (zpe) 10392.8 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 9997.8 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 B3LYP/3-21G*
ABC
0.92371 0.08995 0.08592

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.020 0.717 0.131
C2 1.168 -0.280 0.262
Cl3 -1.545 -0.188 -0.087
O4 2.265 -0.118 -0.261
H5 -0.075 1.307 1.047
H6 0.180 1.368 -0.727
H7 0.912 -1.156 0.883

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52591.82052.42701.09391.08902.2063
C21.52592.73641.22592.16402.16101.1035
Cl31.82052.73643.81442.38312.40992.8134
O42.42701.22593.81443.03632.60262.0527
H51.09392.16402.38313.03631.79272.6590
H61.08902.16102.40992.60261.79273.0820
H72.20631.10352.81342.05272.65903.0820

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.394 C1 C2 H7 113.111
C2 C1 Cl3 109.401 C2 C1 H5 110.295
C2 C1 H6 110.349 Cl3 C1 H5 107.060
Cl3 C1 H6 109.250 O4 C2 H7 123.492
H5 C1 H6 110.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.570      
2 C 0.270      
3 Cl -0.043      
4 O -0.390      
5 H 0.271      
6 H 0.273      
7 H 0.188      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.407 0.915 1.128 1.508
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.323 0.116 1.548
y 0.116 -28.423 0.013
z 1.548 0.013 -29.350
Traceless
 xyz
x -9.437 0.116 1.548
y 0.116 5.414 0.013
z 1.548 0.013 4.023
Polar
3z2-r28.046
x2-y2-9.901
xy0.116
xz1.548
yz0.013


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.300 0.513 -0.246
y 0.513 3.858 -0.265
z -0.246 -0.265 3.231


<r2> (average value of r2) Å2
<r2> 123.444
(<r2>)1/2 11.111

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/3-21G*
 hartrees
Energy at 0K-610.482481
Energy at 298.15K-610.485938
HF Energy-610.482481
Nuclear repulsion energy145.636671
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 B3LYP/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' 3075 2959 11.26      
2 A' 2906 2796 93.97      
3 A' 1764 1697 73.35      
4 A' 1492 1435 31.72      
5 A' 1432 1378 11.59      
6 A' 1308 1259 20.16      
7 A' 915 880 8.75      
8 A' 761 732 4.48      
9 A' 618 594 41.76      
10 A' 216 208 2.46      
11 A" 3122 3003 0.33      
12 A" 1243 1195 2.33      
13 A" 1047 1007 1.05      
14 A" 727 700 6.07      
15 A" 181 174 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 10403.8 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 10008.5 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 B3LYP/3-21G*
ABC
0.48529 0.12757 0.10298

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.950 0.000
C2 1.367 0.281 0.000
Cl3 -1.344 -0.248 0.000
O4 1.582 -0.923 0.000
H5 -0.093 1.584 0.889
H6 -0.093 1.584 -0.889
H7 2.176 1.037 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52201.80052.45191.09501.09502.1781
C21.52202.76151.22242.14892.14891.1082
Cl31.80052.76153.00302.38912.38913.7474
O42.45191.22243.00303.14283.14282.0479
H51.09502.14892.38913.14281.77722.4977
H61.09502.14892.38913.14281.77722.4977
H72.17811.10823.74742.04792.49772.4977

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.270 C1 C2 H7 110.834
C2 C1 Cl3 112.170 C2 C1 H5 109.315
C2 C1 H6 109.315 Cl3 C1 H5 108.744
Cl3 C1 H6 108.744 O4 C2 H7 122.896
H5 C1 H6 108.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.580      
2 C 0.265      
3 Cl -0.021      
4 O -0.373      
5 H 0.267      
6 H 0.267      
7 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.818 3.397 0.000 3.494
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.317 3.409 0.000
y 3.409 -29.461 0.000
z 0.000 0.000 -29.391
Traceless
 xyz
x -2.890 3.409 0.000
y 3.409 1.393 0.000
z 0.000 0.000 1.497
Polar
3z2-r22.995
x2-y2-2.856
xy3.409
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.454 0.708 0.000
y 0.708 5.051 0.000
z 0.000 0.000 2.796


<r2> (average value of r2) Å2
<r2> 107.087
(<r2>)1/2 10.348