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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-613.319258
Energy at 298.15K-613.322505
HF Energy-613.319258
Nuclear repulsion energy142.886341
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 M06-2X/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 3184 3027 0.09      
2 A 3112 2958 7.42      
3 A 3016 2866 56.83      
4 A 1900 1806 157.42      
5 A 1457 1385 13.31      
6 A 1413 1343 7.89      
7 A 1282 1218 21.10      
8 A 1200 1141 2.45      
9 A 1059 1006 36.40      
10 A 1042 990 5.88      
11 A 828 787 37.76      
12 A 700 665 7.26      
13 A 465 442 10.08      
14 A 273 260 12.79      
15 A 56 53 18.16      

Unscaled Zero Point Vibrational Energy (zpe) 10493.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 9972.9 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 M06-2X/6-31G**
ABC
1.10489 0.08978 0.08513

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.025 0.654 0.098
C2 1.159 -0.357 0.123
Cl3 -1.557 -0.155 -0.054
O4 2.287 -0.040 -0.141
H5 0.028 1.221 1.032
H6 0.164 1.340 -0.737
H7 0.880 -1.388 0.417

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51941.78322.37791.09271.08992.2370
C21.51942.72911.20112.14382.14771.1078
Cl31.78322.72913.84652.36302.37972.7718
O42.37791.20113.84652.84062.60182.0268
H51.09272.14382.36302.84061.77842.8131
H61.08992.14772.37972.60181.77843.0482
H72.23701.10782.77182.02682.81313.0482

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.429 C1 C2 H7 115.858
C2 C1 Cl3 111.197 C2 C1 H5 109.223
C2 C1 H6 109.692 Cl3 C1 H5 108.089
Cl3 C1 H6 109.465 O4 C2 H7 122.702
H5 C1 H6 109.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.410      
2 C 0.301      
3 Cl -0.055      
4 O -0.381      
5 H 0.209      
6 H 0.210      
7 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.622 0.544 0.687 1.074
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.956 -0.418 0.873
y -0.418 -28.092 0.007
z 0.873 0.007 -29.114
Traceless
 xyz
x -10.353 -0.418 0.873
y -0.418 5.944 0.007
z 0.873 0.007 4.410
Polar
3z2-r28.819
x2-y2-10.864
xy-0.418
xz0.873
yz0.007


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.616 0.604 -0.123
y 0.604 4.382 -0.158
z -0.123 -0.158 3.294


<r2> (average value of r2) Å2
<r2> 123.037
(<r2>)1/2 11.092

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at M06-2X/6-31G**
 hartrees
Energy at 0K-613.318209
Energy at 298.15K-613.321670
HF Energy-613.318209
Nuclear repulsion energy147.245496
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 M06-2X/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' 3099 2945 15.42      
2 A' 2991 2843 91.36      
3 A' 1921 1826 135.95      
4 A' 1454 1382 23.02      
5 A' 1418 1348 15.31      
6 A' 1326 1260 22.14      
7 A' 969 921 5.35      
8 A' 794 755 9.19      
9 A' 654 622 44.71      
10 A' 219 208 2.84      
11 A" 3154 2998 0.49      
12 A" 1216 1155 2.21      
13 A" 1045 993 1.53      
14 A" 696 661 2.20      
15 A" 163 155 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 10558.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10035.0 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 M06-2X/6-31G**
ABC
0.50406 0.12929 0.10491

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.928 0.000
C2 1.363 0.267 0.000
Cl3 -1.336 -0.235 0.000
O4 1.563 -0.915 0.000
H5 -0.082 1.567 0.884
H6 -0.082 1.567 -0.884
H7 2.195 1.003 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51441.77072.41601.09391.09392.1961
C21.51442.74461.19842.13512.13511.1109
Cl31.77072.74462.97732.36632.36633.7411
O42.41601.19842.97733.10583.10582.0189
H51.09392.13512.36633.10581.76742.5067
H61.09392.13512.36633.10581.76742.5067
H72.19611.11093.74112.01892.50672.5067

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 125.490 C1 C2 H7 112.640
C2 C1 Cl3 113.096 C2 C1 H5 108.820
C2 C1 H6 108.820 Cl3 C1 H5 109.096
Cl3 C1 H6 109.096 O4 C2 H7 121.869
H5 C1 H6 107.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.419      
2 C 0.302      
3 Cl -0.024      
4 O -0.358      
5 H 0.196      
6 H 0.196      
7 H 0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.732 3.466 0.000 3.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.026 3.598 0.000
y 3.598 -29.330 0.000
z 0.000 0.000 -29.210
Traceless
 xyz
x -2.755 3.598 0.000
y 3.598 1.288 0.000
z 0.000 0.000 1.468
Polar
3z2-r22.935
x2-y2-2.695
xy3.598
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.776 0.701 0.000
y 0.701 5.381 0.000
z 0.000 0.000 3.189


<r2> (average value of r2) Å2
<r2> 105.399
(<r2>)1/2 10.266