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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-168.141509
Energy at 298.15K-168.144760
HF Energy-168.141509
Nuclear repulsion energy94.115110
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/LANL2DZ
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 3222 3097 3.93      
2 A 3120 2999 7.66      
3 A 3031 2913 62.20      
4 A 1698 1632 126.59      
5 A 1470 1413 15.76      
6 A 1416 1361 4.49      
7 A 1285 1235 12.03      
8 A 1186 1140 7.85      
9 A 1060 1019 24.74      
10 A 1021 981 3.76      
11 A 820 788 9.55      
12 A 671 645 26.74      
13 A 445 427 13.41      
14 A 281 270 12.54      
15 A 78 75 17.68      

Unscaled Zero Point Vibrational Energy (zpe) 10402.0 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9998.4 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 B3LYP/LANL2DZ
ABC
0.87671 0.08803 0.08420

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.737 0.129
C2 1.179 -0.268 0.289
Cl3 -1.568 -0.193 -0.088
O4 2.273 -0.141 -0.283
H5 -0.070 1.338 1.035
H6 0.195 1.370 -0.747
H7 0.967 -1.115 0.967

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51831.88152.42301.09381.08972.2291
C21.51832.77401.24112.16712.17331.1052
Cl31.88152.77403.84632.41842.44662.8965
O42.42301.24113.84633.06862.61032.0534
H51.09382.16712.41843.06861.80192.6641
H61.08972.17332.44662.61031.80193.1154
H72.22911.10522.89652.05342.66413.1154

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.513 C1 C2 H7 115.456
C2 C1 Cl3 108.892 C2 C1 H5 111.077
C2 C1 H6 111.831 Cl3 C1 H5 105.678
Cl3 C1 H6 107.868 O4 C2 H7 122.022
H5 C1 H6 111.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.531      
2 C 0.048      
3 Cl -0.064      
4 O -0.202      
5 H 0.269      
6 H 0.281      
7 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.766 1.044 1.517 1.994
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.022 0.119 2.151
y 0.119 -27.292 -0.242
z 2.151 -0.242 -28.443
Traceless
 xyz
x -12.155 0.119 2.151
y 0.119 6.941 -0.242
z 2.151 -0.242 5.214
Polar
3z2-r210.427
x2-y2-12.731
xy0.119
xz2.151
yz-0.242


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.589 0.746 -0.299
y 0.746 3.563 -0.135
z -0.299 -0.135 2.965


<r2> (average value of r2) Å2
<r2> 100.693
(<r2>)1/2 10.035

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-168.138312
Energy at 298.15K-168.141668
HF Energy-168.138312
Nuclear repulsion energy95.324110
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/LANL2DZ
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' 3095 2975 16.79      
2 A' 2953 2838 88.28      
3 A' 1724 1657 118.47      
4 A' 1461 1404 36.06      
5 A' 1419 1364 12.04      
6 A' 1309 1258 15.86      
7 A' 956 919 2.96      
8 A' 748 719 3.87      
9 A' 586 563 43.93      
10 A' 202 195 2.14      
11 A" 3162 3039 4.92      
12 A" 1203 1156 3.04      
13 A" 1026 986 0.20      
14 A" 716 688 7.47      
15 A" 152 146 1.81      

Unscaled Zero Point Vibrational Energy (zpe) 10355.5 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9953.7 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/LANL2DZ
ABC
0.48410 0.12011 0.09802

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.949 0.000
C2 1.385 0.327 0.000
Cl3 -1.384 -0.287 0.000
O4 1.659 -0.878 0.000
H5 -0.121 1.575 0.891
H6 -0.121 1.575 -0.891
H7 2.183 1.101 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51821.85562.46821.09541.09542.1882
C21.51822.83581.23572.14892.14891.1118
Cl31.85562.83583.10002.41982.41983.8272
O42.46821.23573.10003.15883.15882.0468
H51.09542.14892.41983.15881.78232.5151
H61.09542.14892.41983.15881.78232.5151
H72.18821.11183.82722.04682.51512.5151

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 127.043 C1 C2 H7 111.684
C2 C1 Cl3 114.021 C2 C1 H5 109.548
C2 C1 H6 109.548 Cl3 C1 H5 107.351
Cl3 C1 H6 107.351 O4 C2 H7 121.273
H5 C1 H6 108.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.536      
2 C 0.054      
3 Cl -0.040      
4 O -0.179      
5 H 0.266      
6 H 0.266      
7 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.652 4.207 0.000 4.257
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.537 4.343 0.000
y 4.343 -28.689 0.000
z 0.000 0.000 -28.573
Traceless
 xyz
x -3.906 4.343 0.000
y 4.343 1.866 0.000
z 0.000 0.000 2.040
Polar
3z2-r24.080
x2-y2-3.848
xy4.343
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.341 0.756 0.000
y 0.756 5.147 0.000
z 0.000 0.000 2.505


<r2> (average value of r2) Å2
<r2> 90.976
(<r2>)1/2 9.538