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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HF/CEP-121G*

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 HF/CEP-121G*
 hartrees
Energy at 0K-43.099732
Energy at 298.15K-43.103128
HF Energy-43.099732
Nuclear repulsion energy58.854103
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 HF/CEP-121G*
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 3355 3031 4.30      
2 A 3269 2953 16.36      
3 A 3198 2889 59.70      
4 A 1984 1792 245.23      
5 A 1593 1439 8.02      
6 A 1529 1381 17.24      
7 A 1404 1269 44.58      
8 A 1304 1178 5.99      
9 A 1140 1030 8.25      
10 A 1123 1015 22.83      
11 A 879 794 40.77      
12 A 767 693 22.89      
13 A 491 444 15.79      
14 A 304 275 15.27      
15 A 55 50 23.88      

Unscaled Zero Point Vibrational Energy (zpe) 11198.0 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 10116.3 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 HF/CEP-121G*
ABC
1.04494 0.09033 0.08594

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.025 0.670 0.126
C2 1.169 -0.338 0.176
Cl3 -1.551 -0.164 -0.071
O4 2.264 -0.057 -0.196
H5 -0.011 1.222 1.057
H6 0.166 1.351 -0.699
H7 0.931 -1.320 0.595

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52551.79372.37661.08251.07892.2365
C21.52552.73611.19052.14492.14991.0942
Cl31.79372.73613.81862.35842.37412.8174
O42.37661.19053.81862.89552.57651.9998
H51.08252.14492.35842.89551.76982.7497
H61.07892.14992.37412.57651.76983.0648
H72.23651.09422.81741.99982.74973.0648

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.610 C1 C2 H7 116.271
C2 C1 Cl3 110.784 C2 C1 H5 109.485
C2 C1 H6 110.093 Cl3 C1 H5 107.583
Cl3 C1 H6 108.923 O4 C2 H7 122.100
H5 C1 H6 109.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.265      
2 C 0.188      
3 Cl -0.178      
4 O -0.344      
5 H 0.219      
6 H 0.227      
7 H 0.154      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.873 0.575 1.099 1.517
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.103 -0.489 1.518
y -0.489 -27.523 -0.068
z 1.518 -0.068 -28.610
Traceless
 xyz
x -12.036 -0.489 1.518
y -0.489 6.833 -0.068
z 1.518 -0.068 5.203
Polar
3z2-r210.406
x2-y2-12.579
xy-0.489
xz1.518
yz-0.068


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.625 0.660 -0.175
y 0.660 4.451 -0.157
z -0.175 -0.157 3.628


<r2> (average value of r2) Å2
<r2> 83.926
(<r2>)1/2 9.161

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-43.096415
Energy at 298.15K-43.099974
HF Energy-43.096415
Nuclear repulsion energy59.803631
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 HF/CEP-121G*
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' 3248 2934 32.52      
2 A' 3133 2830 98.71      
3 A' 2002 1809 216.66      
4 A' 1592 1438 17.26      
5 A' 1524 1377 30.54      
6 A' 1458 1317 25.90      
7 A' 1022 923 3.46      
8 A' 828 748 11.20      
9 A' 676 610 68.86      
10 A' 228 206 3.75      
11 A" 3304 2985 8.90      
12 A" 1325 1197 1.91      
13 A" 1141 1030 1.33      
14 A" 765 691 0.23      
15 A" 156 141 2.91      

Unscaled Zero Point Vibrational Energy (zpe) 11200.1 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 10118.2 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 HF/CEP-121G*
ABC
0.51504 0.12566 0.10293

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.919 0.000
C2 1.374 0.262 0.000
Cl3 -1.355 -0.233 0.000
O4 1.596 -0.904 0.000
H5 -0.083 1.550 0.878
H6 -0.083 1.550 -0.878
H7 2.189 1.000 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52271.77832.42251.08381.08382.1901
C21.52272.77301.18672.13292.13291.0994
Cl31.77832.77303.02582.35902.35903.7517
O42.42251.18673.02583.09933.09931.9939
H51.08382.13292.35903.09931.75532.4963
H61.08382.13292.35903.09931.75532.4963
H72.19011.09943.75171.99392.49632.4963

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.345 C1 C2 H7 112.276
C2 C1 Cl3 114.067 C2 C1 H5 108.659
C2 C1 H6 108.659 Cl3 C1 H5 108.577
Cl3 C1 H6 108.577 O4 C2 H7 121.379
H5 C1 H6 108.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.274      
2 C 0.196      
3 Cl -0.145      
4 O -0.325      
5 H 0.209      
6 H 0.209      
7 H 0.131      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.758 3.959 0.000 4.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.161 4.421 0.000
y 4.421 -29.160 0.000
z 0.000 0.000 -28.706
Traceless
 xyz
x -3.228 4.421 0.000
y 4.421 1.273 0.000
z 0.000 0.000 1.955
Polar
3z2-r23.909
x2-y2-3.000
xy4.421
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.715 0.667 0.000
y 0.667 5.538 0.000
z 0.000 0.000 3.421


<r2> (average value of r2) Å2
<r2> 75.496
(<r2>)1/2 8.689