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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/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 B3LYP/6-31G*
 hartrees
Energy at 0K-613.419165
Energy at 298.15K-613.422370
HF Energy-613.419165
Nuclear repulsion energy141.956001
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/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 3171 3045 1.02      
2 A 3092 2969 8.36      
3 A 2961 2843 68.73      
4 A 1840 1767 142.20      
5 A 1472 1414 11.58      
6 A 1423 1367 6.95      
7 A 1287 1236 24.20      
8 A 1200 1152 3.39      
9 A 1044 1002 34.36      
10 A 1037 996 6.56      
11 A 797 766 28.64      
12 A 701 673 16.06      
13 A 455 437 9.66      
14 A 277 266 11.52      
15 A 47 45 15.78      

Unscaled Zero Point Vibrational Energy (zpe) 10401.2 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 9988.3 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/6-31G*
ABC
1.05695 0.08874 0.08445

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.029 0.662 0.123
C2 1.172 -0.343 0.166
Cl3 -1.565 -0.160 -0.069
O4 2.290 -0.053 -0.186
H5 0.000 1.221 1.064
H6 0.174 1.359 -0.704
H7 0.912 -1.346 0.562

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52231.80452.39081.09501.09102.2377
C21.52232.75321.20722.15112.15611.1095
Cl31.80452.75323.85832.37542.39522.8187
O42.39081.20723.85832.90312.59582.0319
H51.09502.15112.37542.90311.78162.7709
H61.09102.15612.39522.59581.78163.0769
H72.23771.10952.81872.03192.77093.0769

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.878 C1 C2 H7 115.584
C2 C1 Cl3 111.422 C2 C1 H5 109.463
C2 C1 H6 110.096 Cl3 C1 H5 107.483
Cl3 C1 H6 109.137 O4 C2 H7 122.522
H5 C1 H6 109.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.433      
2 C 0.266      
3 Cl -0.066      
4 O -0.360      
5 H 0.225      
6 H 0.227      
7 H 0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.546 0.625 0.874 1.205
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.661 -0.334 1.150
y -0.334 -28.142 0.047
z 1.150 0.047 -29.055
Traceless
 xyz
x -10.063 -0.334 1.150
y -0.334 5.717 0.047
z 1.150 0.047 4.346
Polar
3z2-r28.693
x2-y2-10.520
xy-0.334
xz1.150
yz0.047


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.702 0.537 -0.158
y 0.537 4.303 -0.202
z -0.158 -0.202 3.328


<r2> (average value of r2) Å2
<r2> 124.161
(<r2>)1/2 11.143

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/6-31G*
 hartrees
Energy at 0K-613.417799
Energy at 298.15K-613.421219
HF Energy-613.417799
Nuclear repulsion energy145.980739
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/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' 3072 2950 16.48      
2 A' 2901 2786 105.71      
3 A' 1861 1787 131.78      
4 A' 1466 1408 23.29      
5 A' 1423 1366 15.73      
6 A' 1324 1272 22.92      
7 A' 940 903 5.91      
8 A' 770 740 6.90      
9 A' 628 603 46.76      
10 A' 211 203 2.34      
11 A" 3119 2995 1.69      
12 A" 1217 1169 1.68      
13 A" 1040 999 2.15      
14 A" 699 671 2.00      
15 A" 167 160 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 10419.3 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10005.6 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 B3LYP/6-31G*
ABC
0.50485 0.12526 0.10228

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.924 0.000
C2 1.372 0.274 0.000
Cl3 -1.357 -0.240 0.000
O4 1.602 -0.908 0.000
H5 -0.087 1.567 0.884
H6 -0.087 1.567 -0.884
H7 2.190 1.031 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51811.78792.43351.09601.09602.1923
C21.51812.77641.20382.14022.14021.1144
Cl31.78792.77643.03302.37882.37883.7673
O42.43351.20383.03303.12353.12352.0255
H51.09602.14022.37883.12351.76702.5003
H61.09602.14022.37883.12351.76702.5003
H72.19231.11443.76732.02552.50032.5003

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.393 C1 C2 H7 111.860
C2 C1 Cl3 113.997 C2 C1 H5 108.838
C2 C1 H6 108.838 Cl3 C1 H5 108.767
Cl3 C1 H6 108.767 O4 C2 H7 121.746
H5 C1 H6 107.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.443      
2 C 0.266      
3 Cl -0.036      
4 O -0.339      
5 H 0.215      
6 H 0.215      
7 H 0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.668 3.409 0.000 3.474
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.243 3.516 0.000
y 3.516 -29.285 0.000
z 0.000 0.000 -29.129
Traceless
 xyz
x -3.036 3.516 0.000
y 3.516 1.401 0.000
z 0.000 0.000 1.635
Polar
3z2-r23.271
x2-y2-2.958
xy3.516
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.889 0.655 0.000
y 0.655 5.344 0.000
z 0.000 0.000 3.135


<r2> (average value of r2) Å2
<r2> 107.476
(<r2>)1/2 10.367