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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-613.375936
Energy at 298.15K-613.379177
HF Energy-613.375936
Nuclear repulsion energy142.800661
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 B3PW91/6-311G**
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 3161 3044 0.76      
2 A 3079 2965 9.20      
3 A 2927 2819 71.40      
4 A 1841 1773 169.30      
5 A 1435 1382 13.38      
6 A 1405 1353 7.53      
7 A 1271 1224 21.76      
8 A 1190 1146 5.14      
9 A 1045 1006 33.96      
10 A 1034 996 9.68      
11 A 809 779 30.05      
12 A 694 668 14.57      
13 A 459 442 10.04      
14 A 276 266 11.04      
15 A 55 53 16.07      

Unscaled Zero Point Vibrational Energy (zpe) 10339.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9958.0 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 B3PW91/6-311G**
ABC
1.05666 0.08992 0.08567

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.025 0.659 0.128
C2 1.167 -0.336 0.174
Cl3 -1.554 -0.161 -0.072
O4 2.272 -0.055 -0.196
H5 -0.008 1.208 1.073
H6 0.171 1.359 -0.693
H7 0.915 -1.331 0.597

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51591.78992.38031.09311.08882.2297
C21.51592.73781.19872.13852.14881.1100
Cl31.78992.73783.82932.36062.38132.8121
O42.38031.19873.82932.89942.58062.0248
H51.09312.13852.36062.89941.78172.7429
H61.08882.14882.38132.58061.78173.0742
H72.22971.11002.81212.02482.74293.0742

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.096 C1 C2 H7 115.360
C2 C1 Cl3 111.551 C2 C1 H5 109.023
C2 C1 H6 110.086 Cl3 C1 H5 107.453
Cl3 C1 H6 109.190 O4 C2 H7 122.528
H5 C1 H6 109.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.363      
2 C 0.190      
3 Cl -0.085      
4 O -0.267      
5 H 0.204      
6 H 0.206      
7 H 0.115      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.577 0.587 0.939 1.248
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.078 -0.268 1.241
y -0.268 -28.479 0.022
z 1.241 0.022 -29.419
Traceless
 xyz
x -10.129 -0.268 1.241
y -0.268 5.769 0.022
z 1.241 0.022 4.360
Polar
3z2-r28.720
x2-y2-10.599
xy-0.268
xz1.241
yz0.022


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.023 0.598 -0.113
y 0.598 4.561 -0.213
z -0.113 -0.213 3.458


<r2> (average value of r2) Å2
<r2> 123.063
(<r2>)1/2 11.093

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-613.374652
Energy at 298.15K-613.378099
HF Energy-613.374652
Nuclear repulsion energy146.740317
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 B3PW91/6-311G**
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' 3061 2948 19.06      
2 A' 2874 2768 108.49      
3 A' 1862 1793 159.02      
4 A' 1424 1371 27.74      
5 A' 1401 1349 13.65      
6 A' 1308 1260 24.98      
7 A' 943 908 5.30      
8 A' 776 747 8.29      
9 A' 637 614 48.92      
10 A' 208 200 2.49      
11 A" 3112 2997 0.98      
12 A" 1208 1163 3.46      
13 A" 1037 999 1.84      
14 A" 682 657 3.06      
15 A" 176 169 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 10354.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9972.2 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 B3PW91/6-311G**
ABC
0.51354 0.12606 0.10316

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.914 0.000
C2 1.366 0.267 0.000
Cl3 -1.352 -0.234 0.000
O4 1.597 -0.906 0.000
H5 -0.083 1.555 0.883
H6 -0.083 1.555 -0.883
H7 2.183 1.026 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51161.77362.42051.09411.09412.1855
C21.51162.76461.19522.13022.13021.1145
Cl31.77362.76463.02452.36442.36443.7529
O42.42051.19523.02453.10713.10712.0186
H51.09412.13022.36443.10711.76522.4883
H61.09412.13022.36443.10711.76522.4883
H72.18551.11453.75292.01862.48832.4883

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.423 C1 C2 H7 111.773
C2 C1 Cl3 114.368 C2 C1 H5 108.611
C2 C1 H6 108.611 Cl3 C1 H5 108.749
Cl3 C1 H6 108.749 O4 C2 H7 121.805
H5 C1 H6 107.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.359      
2 C 0.186      
3 Cl -0.060      
4 O -0.248      
5 H 0.194      
6 H 0.194      
7 H 0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.645 3.440 0.000 3.500
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.570 3.654 0.000
y 3.654 -29.702 0.000
z 0.000 0.000 -29.483
Traceless
 xyz
x -2.978 3.654 0.000
y 3.654 1.325 0.000
z 0.000 0.000 1.653
Polar
3z2-r23.306
x2-y2-2.868
xy3.654
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.178 0.773 0.000
y 0.773 5.603 0.000
z 0.000 0.000 3.221


<r2> (average value of r2) Å2
<r2> 106.943
(<r2>)1/2 10.341