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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
 hartrees
Energy at 0K-43.932676
Energy at 298.15K-43.935928
HF Energy-43.932676
Nuclear repulsion energy57.261785
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/CEP-121G
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 3165 3084 4.01      
2 A 3060 2982 8.31      
3 A 2987 2911 60.93      
4 A 1672 1630 125.75      
5 A 1463 1426 12.21      
6 A 1402 1366 7.63      
7 A 1279 1246 20.89      
8 A 1180 1150 8.59      
9 A 1050 1024 25.10      
10 A 1013 987 3.14      
11 A 809 788 9.40      
12 A 671 654 31.79      
13 A 442 430 13.06      
14 A 276 269 12.60      
15 A 72 70 16.98      

Unscaled Zero Point Vibrational Energy (zpe) 10270.0 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 10008.1 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 B3LYP/CEP-121G
ABC
0.88159 0.08678 0.08309

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.054 0.731 0.137
C2 1.188 -0.281 0.287
Cl3 -1.581 -0.189 -0.089
O4 2.287 -0.130 -0.284
H5 -0.064 1.328 1.046
H6 0.204 1.366 -0.737
H7 0.990 -1.147 0.943

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52731.88972.43001.09471.09042.2479
C21.52732.79631.24762.17612.17441.1050
Cl31.88972.79633.87352.42742.45402.9313
O42.43001.24763.87353.07032.60402.0558
H51.09472.17612.42743.07031.80412.6924
H61.09042.17442.45402.60401.80413.1233
H72.24791.10502.93132.05582.69243.1233

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.929 C1 C2 H7 116.369
C2 C1 Cl3 109.383 C2 C1 H5 111.108
C2 C1 H6 111.236 Cl3 C1 H5 105.750
Cl3 C1 H6 107.838 O4 C2 H7 121.694
H5 C1 H6 111.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.483      
2 C 0.052      
3 Cl -0.016      
4 O -0.138      
5 H 0.227      
6 H 0.226      
7 H 0.133      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.679 1.035 1.476 1.926
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.296 -0.093 2.173
y -0.093 -27.795 -0.125
z 2.173 -0.125 -28.905
Traceless
 xyz
x -11.946 -0.093 2.173
y -0.093 6.805 -0.125
z 2.173 -0.125 5.141
Polar
3z2-r210.282
x2-y2-12.501
xy-0.093
xz2.173
yz-0.125


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.421 0.718 -0.303
y 0.718 4.355 -0.230
z -0.303 -0.230 3.694


<r2> (average value of r2) Å2
<r2> 86.983
(<r2>)1/2 9.326

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-43.929400
Energy at 298.15K-43.932761
HF Energy-43.929400
Nuclear repulsion energy58.157924
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/CEP-121G
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' 3038 2961 18.95      
2 A' 2910 2836 86.76      
3 A' 1698 1654 117.36      
4 A' 1456 1419 31.17      
5 A' 1400 1364 17.39      
6 A' 1300 1267 19.91      
7 A' 944 920 3.05      
8 A' 742 723 5.59      
9 A' 584 569 48.18      
10 A' 203 197 2.24      
11 A" 3109 3029 5.44      
12 A" 1193 1163 4.98      
13 A" 1014 988 0.58      
14 A" 708 690 4.49      
15 A" 145 141 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 10220.7 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 9960.1 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 B3LYP/CEP-121G
ABC
0.47797 0.11949 0.09736

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.957 0.000
C2 1.394 0.332 0.000
Cl3 -1.388 -0.291 0.000
O4 1.659 -0.881 0.000
H5 -0.124 1.583 0.892
H6 -0.124 1.583 -0.892
H7 2.204 1.093 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52781.86642.47631.09611.09612.2085
C21.52782.85061.24212.15942.15941.1117
Cl31.86642.85063.10302.42932.42933.8494
O42.47631.24213.10303.16923.16922.0488
H51.09612.15942.42933.16921.78362.5408
H61.09612.15942.42933.16921.78362.5408
H72.20851.11173.84942.04882.54082.5408

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.454 C1 C2 H7 112.633
C2 C1 Cl3 113.874 C2 C1 H5 109.670
C2 C1 H6 109.670 Cl3 C1 H5 107.296
Cl3 C1 H6 107.296 O4 C2 H7 120.913
H5 C1 H6 108.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.510      
2 C 0.056      
3 Cl 0.016      
4 O -0.114      
5 H 0.220      
6 H 0.220      
7 H 0.113      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.692 4.112 0.000 4.170
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.870 4.146 0.000
y 4.146 -29.236 0.000
z 0.000 0.000 -28.949
Traceless
 xyz
x -3.778 4.146 0.000
y 4.146 1.673 0.000
z 0.000 0.000 2.104
Polar
3z2-r24.208
x2-y2-3.634
xy4.146
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.172 0.874 0.000
y 0.874 5.935 0.000
z 0.000 0.000 3.126


<r2> (average value of r2) Å2
<r2> 78.762
(<r2>)1/2 8.875