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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

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

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-613.389502
Energy at 298.15K-613.392707
HF Energy-613.389502
Nuclear repulsion energy142.752457
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 mPW1PW91/6-31G**
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 3189 3034 0.19      
2 A 3115 2964 8.59      
3 A 2979 2835 62.33      
4 A 1874 1783 146.68      
5 A 1451 1381 15.66      
6 A 1418 1349 6.93      
7 A 1283 1221 21.87      
8 A 1204 1146 1.55      
9 A 1053 1002 38.54      
10 A 1046 995 6.77      
11 A 822 782 41.62      
12 A 695 662 6.55      
13 A 464 441 9.09      
14 A 271 258 13.05      
15 A 39 37 19.18      

Unscaled Zero Point Vibrational Energy (zpe) 10450.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9944.0 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 mPW1PW91/6-31G**
ABC
1.14676 0.08904 0.08439

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.641 0.078
C2 1.162 -0.365 0.093
Cl3 -1.565 -0.149 -0.042
O4 2.300 -0.031 -0.109
H5 0.051 1.218 1.006
H6 0.153 1.325 -0.761
H7 0.876 -1.412 0.318

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51661.78182.37691.09271.09012.2344
C21.51662.73921.20292.13902.14561.1083
Cl31.78182.73923.86722.36242.37562.7723
O42.37691.20293.86722.80352.62092.0290
H51.09272.13902.36242.80351.77252.8413
H61.09012.14562.37562.62091.77253.0296
H72.23441.10832.77232.02902.84133.0296

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.438 C1 C2 H7 115.819
C2 C1 Cl3 112.043 C2 C1 H5 109.038
C2 C1 H6 109.711 Cl3 C1 H5 108.140
Cl3 C1 H6 109.247 O4 C2 H7 122.734
H5 C1 H6 108.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.434      
2 C 0.295      
3 Cl -0.052      
4 O -0.379      
5 H 0.219      
6 H 0.220      
7 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.614 0.525 0.537 0.970
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.868 -0.473 0.675
y -0.473 -27.899 0.019
z 0.675 0.019 -28.939
Traceless
 xyz
x -10.449 -0.473 0.675
y -0.473 6.004 0.019
z 0.675 0.019 4.445
Polar
3z2-r28.889
x2-y2-10.969
xy-0.473
xz0.675
yz0.019


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.645 0.563 -0.094
y 0.563 4.350 -0.117
z -0.094 -0.117 3.207


<r2> (average value of r2) Å2
<r2> 123.571
(<r2>)1/2 11.116

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-613.388318
Energy at 298.15K-613.391778
HF Energy-613.388318
Nuclear repulsion energy146.997386
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 mPW1PW91/6-31G**
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' 3091 2941 15.78      
2 A' 2929 2787 96.76      
3 A' 1892 1800 136.56      
4 A' 1449 1378 26.83      
5 A' 1421 1352 12.85      
6 A' 1325 1260 21.15      
7 A' 961 914 5.26      
8 A' 788 749 8.57      
9 A' 648 616 44.86      
10 A' 212 202 2.62      
11 A" 3147 2994 0.54      
12 A" 1218 1159 1.86      
13 A" 1047 996 1.78      
14 A" 694 661 2.82      
15 A" 174 166 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 10497.7 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9988.6 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 mPW1PW91/6-31G**
ABC
0.50996 0.12748 0.10395

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.917 0.000
C2 1.363 0.266 0.000
Cl3 -1.345 -0.231 0.000
O4 1.583 -0.914 0.000
H5 -0.081 1.561 0.881
H6 -0.081 1.561 -0.881
H7 2.183 1.017 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51031.76842.42021.09421.09422.1857
C21.51032.75291.19992.12982.12981.1121
Cl31.76842.75293.00642.36352.36353.7424
O42.42021.19993.00643.10913.10912.0213
H51.09422.12982.36353.10911.76242.4897
H61.09422.12982.36353.10911.76242.4897
H72.18571.11213.74242.02132.48972.4897

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.114 C1 C2 H7 112.020
C2 C1 Cl3 113.973 C2 C1 H5 108.664
C2 C1 H6 108.664 Cl3 C1 H5 109.025
Cl3 C1 H6 109.025 O4 C2 H7 121.866
H5 C1 H6 107.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.443      
2 C 0.297      
3 Cl -0.020      
4 O -0.357      
5 H 0.206      
6 H 0.206      
7 H 0.111      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.669 3.461 0.000 3.526
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.997 3.592 0.000
y 3.592 -29.147 0.000
z 0.000 0.000 -29.029
Traceless
 xyz
x -2.909 3.592 0.000
y 3.592 1.366 0.000
z 0.000 0.000 1.543
Polar
3z2-r23.086
x2-y2-2.850
xy3.592
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.827 0.625 0.000
y 0.625 5.329 0.000
z 0.000 0.000 3.154


<r2> (average value of r2) Å2
<r2> 106.007
(<r2>)1/2 10.296