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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-613.306994
Energy at 298.15K-613.310180
HF Energy-613.306994
Nuclear repulsion energy142.402452
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 B3PW91/6-31G*
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 3174 3036 0.41      
2 A 3101 2967 8.90      
3 A 2967 2839 68.38      
4 A 1856 1776 143.88      
5 A 1462 1399 14.91      
6 A 1418 1357 6.88      
7 A 1289 1233 23.08      
8 A 1205 1153 1.75      
9 A 1046 1001 37.50      
10 A 1042 997 7.54      
11 A 811 776 39.98      
12 A 697 667 7.85      
13 A 459 440 8.95      
14 A 270 258 12.59      
15 A 38 36 18.40      

Unscaled Zero Point Vibrational Energy (zpe) 10418.2 cm-1
Scaled (by 0.9567) 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 B3PW91/6-31G*
ABC
1.13117 0.08867 0.08409

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.644 0.087
C2 1.166 -0.363 0.105
Cl3 -1.568 -0.151 -0.047
O4 2.303 -0.033 -0.122
H5 0.042 1.219 1.019
H6 0.156 1.334 -0.750
H7 0.884 -1.406 0.358

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51981.78752.38341.09521.09222.2387
C21.51982.74611.20532.14472.15141.1102
Cl31.78752.74613.87332.36772.38172.7845
O42.38341.20533.87332.82522.62152.0315
H51.09522.14472.36772.82521.77602.8350
H61.09222.15142.38172.62151.77603.0443
H72.23871.11022.78452.03152.83503.0443

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.572 C1 C2 H7 115.814
C2 C1 Cl3 112.008 C2 C1 H5 109.124
C2 C1 H6 109.822 Cl3 C1 H5 108.027
Cl3 C1 H6 109.210 O4 C2 H7 122.603
H5 C1 H6 108.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.505      
2 C 0.250      
3 Cl -0.052      
4 O -0.364      
5 H 0.252      
6 H 0.254      
7 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.586 0.546 0.593 0.997
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.779 -0.448 0.751
y -0.448 -27.938 0.025
z 0.751 0.025 -28.952
Traceless
 xyz
x -10.334 -0.448 0.751
y -0.448 5.927 0.025
z 0.751 0.025 4.407
Polar
3z2-r28.814
x2-y2-10.841
xy-0.448
xz0.751
yz0.025


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.676 0.556 -0.106
y 0.556 4.347 -0.134
z -0.106 -0.134 3.210


<r2> (average value of r2) Å2
<r2> 124.018
(<r2>)1/2 11.136

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-613.305696
Energy at 298.15K-613.309133
HF Energy-613.305696
Nuclear repulsion energy146.582669
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 B3PW91/6-31G*
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' 3078 2944 16.63      
2 A' 2912 2786 106.20      
3 A' 1876 1794 134.69      
4 A' 1459 1396 26.00      
5 A' 1420 1359 13.77      
6 A' 1327 1269 22.22      
7 A' 953 912 5.31      
8 A' 781 747 8.33      
9 A' 641 614 44.46      
10 A' 210 201 2.47      
11 A" 3129 2994 0.95      
12 A" 1219 1166 1.93      
13 A" 1043 998 1.98      
14 A" 695 665 2.85      
15 A" 172 164 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 10457.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10004.8 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 B3PW91/6-31G*
ABC
0.50832 0.12651 0.10325

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.919 0.000
C2 1.366 0.266 0.000
Cl3 -1.350 -0.232 0.000
O4 1.591 -0.915 0.000
H5 -0.082 1.564 0.883
H6 -0.082 1.564 -0.883
H7 2.187 1.019 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51391.77352.42751.09661.09662.1897
C21.51392.76121.20222.13542.13541.1145
Cl31.77352.76123.01922.36892.36893.7520
O42.42751.20223.01923.11793.11792.0241
H51.09662.13542.36893.11791.76572.4949
H61.09662.13542.36893.11791.76572.4949
H72.18971.11453.75202.02412.49492.4949

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.313 C1 C2 H7 111.941
C2 C1 Cl3 114.034 C2 C1 H5 108.713
C2 C1 H6 108.713 Cl3 C1 H5 108.965
Cl3 C1 H6 108.965 O4 C2 H7 121.746
H5 C1 H6 107.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.514      
2 C 0.254      
3 Cl -0.020      
4 O -0.342      
5 H 0.240      
6 H 0.240      
7 H 0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.667 3.434 0.000 3.498
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.050 3.566 0.000
y 3.566 -29.151 0.000
z 0.000 0.000 -29.041
Traceless
 xyz
x -2.954 3.566 0.000
y 3.566 1.394 0.000
z 0.000 0.000 1.560
Polar
3z2-r23.121
x2-y2-2.899
xy3.566
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.861 0.629 0.000
y 0.629 5.333 0.000
z 0.000 0.000 3.138


<r2> (average value of r2) Å2
<r2> 106.596
(<r2>)1/2 10.325