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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HF/3-21G*

19 10 17 12 22

States and conformations

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

Conformer 1 (C1 bisecting, trans)

Jump to S1C2
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-608.871476
Energy at 298.15K-608.874906
HF Energy-608.871476
Nuclear repulsion energy143.044428
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 HF/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 3350 3023 0.27      
2 A 3269 2950 6.68      
3 A 3217 2904 45.30      
4 A 1924 1736 125.48      
5 A 1615 1457 15.56      
6 A 1550 1399 8.05      
7 A 1416 1278 17.33      
8 A 1332 1202 5.65      
9 A 1140 1029 2.09      
10 A 1087 981 41.25      
11 A 873 788 14.95      
12 A 756 682 34.08      
13 A 482 435 14.66      
14 A 320 289 12.27      
15 A 73 66 18.90      

Unscaled Zero Point Vibrational Energy (zpe) 11201.1 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10110.1 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 HF/3-21G*
ABC
0.96727 0.09150 0.08736

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.021 0.699 0.133
C2 1.160 -0.294 0.242
Cl3 -1.534 -0.180 -0.083
O4 2.244 -0.101 -0.247
H5 -0.062 1.276 1.042
H6 0.175 1.352 -0.708
H7 0.927 -1.184 0.811

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51461.79992.39291.07991.07592.1966
C21.51462.71681.20472.14432.14041.0826
Cl31.79992.71683.78312.35692.37862.8046
O42.39291.20473.78312.97962.57022.0076
H51.07992.14432.35692.97961.76762.6614
H61.07592.14042.37862.57021.76763.0504
H72.19661.08262.80462.00762.66143.0504

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.869 C1 C2 H7 114.480
C2 C1 Cl3 109.802 C2 C1 H5 110.352
C2 C1 H6 110.281 Cl3 C1 H5 107.194
Cl3 C1 H6 108.993 O4 C2 H7 122.643
H5 C1 H6 110.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.619      
2 C 0.360      
3 Cl -0.061      
4 O -0.500      
5 H 0.294      
6 H 0.303      
7 H 0.222      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.696 0.807 1.323 1.698
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.564 -0.122 1.874
y -0.122 -28.583 -0.108
z 1.874 -0.108 -29.649
Traceless
 xyz
x -11.448 -0.122 1.874
y -0.122 6.524 -0.108
z 1.874 -0.108 4.925
Polar
3z2-r29.850
x2-y2-11.981
xy-0.122
xz1.874
yz-0.108


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.991 0.652 -0.280
y 0.652 3.663 -0.207
z -0.280 -0.207 3.065


<r2> (average value of r2) Å2
<r2> 122.112
(<r2>)1/2 11.050

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-608.870759
Energy at 298.15K-608.874362
HF Energy-608.870759
Nuclear repulsion energy147.263566
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 HF/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' 3251 2934 14.81      
2 A' 3172 2863 64.88      
3 A' 1940 1751 95.85      
4 A' 1612 1455 30.64      
5 A' 1547 1396 21.75      
6 A' 1435 1295 16.50      
7 A' 997 900 8.37      
8 A' 819 739 5.00      
9 A' 663 598 57.65      
10 A' 240 217 3.80      
11 A" 3299 2978 0.12      
12 A" 1361 1228 2.03      
13 A" 1148 1036 1.16      
14 A" 802 724 4.66      
15 A" 172 155 1.81      

Unscaled Zero Point Vibrational Energy (zpe) 11228.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10134.3 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 HF/3-21G*
ABC
0.50015 0.12969 0.10498

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.938 0.000
C2 1.359 0.278 0.000
Cl3 -1.333 -0.246 0.000
O4 1.567 -0.906 0.000
H5 -0.097 1.562 0.878
H6 -0.097 1.562 -0.878
H7 2.167 1.004 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51101.78262.41971.08091.08092.1678
C21.51102.74241.20182.13032.13031.0862
Cl31.78262.74242.97382.35892.35893.7161
O42.41971.20182.97383.10263.10262.0021
H51.08092.13032.35893.10261.75552.4910
H61.08092.13032.35893.10261.75552.4910
H72.16781.08623.71612.00212.49102.4910

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 125.858 C1 C2 H7 112.128
C2 C1 Cl3 112.479 C2 C1 H5 109.423
C2 C1 H6 109.423 Cl3 C1 H5 108.425
Cl3 C1 H6 108.425 O4 C2 H7 122.014
H5 C1 H6 108.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.627      
2 C 0.352      
3 Cl -0.027      
4 O -0.481      
5 H 0.287      
6 H 0.287      
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
  0.889 3.948 0.000 4.047
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.827 4.205 0.000
y 4.205 -30.160 0.000
z 0.000 0.000 -29.741
Traceless
 xyz
x -2.877 4.205 0.000
y 4.205 1.125 0.000
z 0.000 0.000 1.752
Polar
3z2-r23.504
x2-y2-2.667
xy4.205
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.010 0.712 0.000
y 0.712 4.918 0.000
z 0.000 0.000 2.698


<r2> (average value of r2) Å2
<r2> 105.700
(<r2>)1/2 10.281