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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: wB97X-D/3-21G*

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 wB97X-D/3-21G*
 hartrees
Energy at 0K-610.416599
Energy at 298.15K-610.419856
HF Energy-610.416599
Nuclear repulsion energy141.956336
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 wB97X-D/3-21G*
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 3213 3045 0.26      
2 A 3128 2965 4.83      
3 A 3007 2851 57.61      
4 A 1783 1690 97.50      
5 A 1504 1426 20.80      
6 A 1440 1365 3.02      
7 A 1315 1247 10.38      
8 A 1237 1173 3.06      
9 A 1057 1002 1.94      
10 A 1019 965 46.86      
11 A 815 773 19.77      
12 A 724 686 15.59      
13 A 456 432 8.99      
14 A 290 275 10.60      
15 A 50 47 14.99      

Unscaled Zero Point Vibrational Energy (zpe) 10519.1 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 9970.0 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 wB97X-D/3-21G*
ABC
1.01081 0.08952 0.08518

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 0.675 0.123
C2 1.167 -0.330 0.176
Cl3 -1.560 -0.166 -0.072
O4 2.297 -0.068 -0.194
H5 -0.018 1.238 1.060
H6 0.175 1.360 -0.709
H7 0.878 -1.297 0.621

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52681.79952.41671.09391.08952.2080
C21.52682.74381.21662.15512.15051.1038
Cl31.79952.74383.85992.37272.39702.7756
O42.41671.21663.85992.93882.60912.0465
H51.09392.15512.37272.93881.78442.7244
H61.08952.15052.39702.60911.78443.0539
H72.20801.10382.77562.04652.72443.0539

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.108 C1 C2 H7 113.161
C2 C1 Cl3 110.888 C2 C1 H5 109.529
C2 C1 H6 109.428 Cl3 C1 H5 107.670
Cl3 C1 H6 109.677 O4 C2 H7 123.686
H5 C1 H6 109.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.632      
2 C 0.265      
3 Cl -0.037      
4 O -0.406      
5 H 0.298      
6 H 0.300      
7 H 0.213      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.511 0.760 0.979 1.341
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.032 -0.146 1.279
y -0.146 -28.187 -0.013
z 1.279 -0.013 -29.242
Traceless
 xyz
x -10.318 -0.146 1.279
y -0.146 5.950 -0.013
z 1.279 -0.013 4.368
Polar
3z2-r28.736
x2-y2-10.845
xy-0.146
xz1.279
yz-0.013


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.160 0.576 -0.203
y 0.576 3.876 -0.215
z -0.203 -0.215 3.025


<r2> (average value of r2) Å2
<r2> 123.637
(<r2>)1/2 11.119

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-610.416478
Energy at 298.15K-610.419961
HF Energy-610.416478
Nuclear repulsion energy146.298169
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 wB97X-D/3-21G*
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' 3114 2952 10.14      
2 A' 2970 2815 83.98      
3 A' 1801 1707 75.11      
4 A' 1495 1417 36.62      
5 A' 1447 1372 10.14      
6 A' 1331 1261 19.36      
7 A' 944 895 8.55      
8 A' 780 739 5.22      
9 A' 642 608 39.58      
10 A' 217 206 2.84      
11 A" 3167 3002 0.00      
12 A" 1260 1194 2.41      
13 A" 1061 1006 0.77      
14 A" 736 697 7.90      
15 A" 173 164 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 10568.6 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 10016.9 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 wB97X-D/3-21G*
ABC
0.48980 0.12881 0.10399

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.943 0.000
C2 1.361 0.265 0.000
Cl3 -1.337 -0.234 0.000
O4 1.570 -0.931 0.000
H5 -0.082 1.580 0.887
H6 -0.082 1.580 -0.887
H7 2.168 1.024 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52011.78132.44451.09501.09502.1691
C21.52012.74361.21402.14412.14411.1075
Cl31.78132.74362.98952.37722.37723.7235
O42.44451.21402.98953.13373.13372.0436
H51.09502.14412.37723.13371.77362.4816
H61.09502.14412.37723.13371.77362.4816
H72.16911.10753.72352.04362.48162.4816

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.411 C1 C2 H7 110.294
C2 C1 Cl3 112.167 C2 C1 H5 109.069
C2 C1 H6 109.069 Cl3 C1 H5 109.140
Cl3 C1 H6 109.140 O4 C2 H7 123.295
H5 C1 H6 108.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.638      
2 C 0.258      
3 Cl -0.012      
4 O -0.387      
5 H 0.289      
6 H 0.289      
7 H 0.201      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.857 3.554 0.000 3.656
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.205 3.631 0.000
y 3.631 -29.412 0.000
z 0.000 0.000 -29.329
Traceless
 xyz
x -2.835 3.631 0.000
y 3.631 1.355 0.000
z 0.000 0.000 1.480
Polar
3z2-r22.960
x2-y2-2.794
xy3.631
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.280 0.691 0.000
y 0.691 4.984 0.000
z 0.000 0.000 2.779


<r2> (average value of r2) Å2
<r2> 106.217
(<r2>)1/2 10.306