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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-613.397326
Energy at 298.15K-613.400512
HF Energy-613.397326
Nuclear repulsion energy142.708361
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 mPW1PW91/6-31+G**
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 3186 3032 0.38      
2 A 3115 2965 9.06      
3 A 2992 2847 52.04      
4 A 1855 1765 176.52      
5 A 1443 1374 17.21      
6 A 1410 1342 6.39      
7 A 1286 1224 26.09      
8 A 1205 1147 1.81      
9 A 1050 1000 37.53      
10 A 1045 995 5.55      
11 A 820 780 44.38      
12 A 693 659 5.21      
13 A 465 443 9.19      
14 A 270 257 14.09      
15 A 29 27 22.82      

Unscaled Zero Point Vibrational Energy (zpe) 10431.7 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 9928.9 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 mPW1PW91/6-31+G**
ABC
1.16444 0.08886 0.08412

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.639 0.060
C2 1.160 -0.369 0.070
Cl3 -1.568 -0.148 -0.032
O4 2.305 -0.028 -0.083
H5 0.069 1.227 0.980
H6 0.145 1.313 -0.789
H7 0.876 -1.425 0.240

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51501.78192.37651.09251.09052.2384
C21.51502.73861.20472.13632.14371.1071
Cl31.78192.73863.87512.36512.37462.7709
O42.37651.20473.87512.77572.63832.0249
H51.09252.13632.36512.77571.77302.8694
H61.09052.14372.37462.63831.77303.0148
H72.23841.10712.77092.02492.86943.0148

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.384 C1 C2 H7 116.362
C2 C1 Cl3 112.078 C2 C1 H5 108.949
C2 C1 H6 109.654 Cl3 C1 H5 108.333
Cl3 C1 H6 109.141 O4 C2 H7 122.248
H5 C1 H6 108.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.448      
2 C 0.123      
3 Cl -0.001      
4 O -0.329      
5 H 0.246      
6 H 0.246      
7 H 0.163      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.890 0.460 0.436 1.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.308 -0.663 0.587
y -0.663 -28.329 0.004
z 0.587 0.004 -29.416
Traceless
 xyz
x -11.436 -0.663 0.587
y -0.663 6.534 0.004
z 0.587 0.004 4.902
Polar
3z2-r29.804
x2-y2-11.980
xy-0.663
xz0.587
yz0.004


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.485 0.555 -0.102
y 0.555 5.105 -0.082
z -0.102 -0.082 3.919


<r2> (average value of r2) Å2
<r2> 124.244
(<r2>)1/2 11.146

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-613.395295
Energy at 298.15K-613.398743
HF Energy-613.395295
Nuclear repulsion energy146.830846
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 mPW1PW91/6-31+G**
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' 3089 2940 18.04      
2 A' 2937 2795 92.47      
3 A' 1874 1784 166.29      
4 A' 1441 1371 30.92      
5 A' 1412 1344 13.15      
6 A' 1325 1261 22.67      
7 A' 963 916 4.30      
8 A' 784 747 9.72      
9 A' 644 613 46.17      
10 A' 208 198 3.11      
11 A" 3144 2993 0.09      
12 A" 1216 1157 3.27      
13 A" 1045 995 0.80      
14 A" 692 659 2.47      
15 A" 170 162 1.30      

Unscaled Zero Point Vibrational Energy (zpe) 10471.8 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 9967.1 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 mPW1PW91/6-31+G**
ABC
0.51267 0.12654 0.10344

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.913 0.000
C2 1.364 0.267 0.000
Cl3 -1.350 -0.230 0.000
O4 1.592 -0.913 0.000
H5 -0.077 1.556 0.882
H6 -0.077 1.556 -0.882
H7 2.185 1.016 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50891.76832.42231.09441.09442.1872
C21.50892.75851.20152.12532.12531.1114
Cl31.76832.75853.02032.36362.36363.7476
O42.42231.20153.02033.10833.10832.0175
H51.09442.12532.36363.10831.76342.4873
H61.09442.12532.36363.10831.76342.4873
H72.18721.11143.74762.01752.48732.4873

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.311 C1 C2 H7 112.287
C2 C1 Cl3 114.415 C2 C1 H5 108.397
C2 C1 H6 108.397 Cl3 C1 H5 109.030
Cl3 C1 H6 109.030 O4 C2 H7 121.402
H5 C1 H6 107.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.480      
2 C 0.170      
3 Cl 0.021      
4 O -0.316      
5 H 0.232      
6 H 0.232      
7 H 0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.568 3.666 0.000 3.710
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.687 4.005 0.000
y 4.005 -29.869 0.000
z 0.000 0.000 -29.489
Traceless
 xyz
x -3.008 4.005 0.000
y 4.005 1.219 0.000
z 0.000 0.000 1.789
Polar
3z2-r23.578
x2-y2-2.818
xy4.005
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.540 0.456 0.000
y 0.456 6.178 0.000
z 0.000 0.000 3.916


<r2> (average value of r2) Å2
<r2> 106.779
(<r2>)1/2 10.333