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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C1 bisecting, trans 1A
1 2 yes CS eclipsed, cis 1A'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-610.370238
Energy at 298.15K-610.373497
HF Energy-610.370238
Nuclear repulsion energy141.857065
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 B3PW91/3-21G*
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 3180 3051 0.38      
2 A 3093 2968 4.99      
3 A 2966 2846 64.75      
4 A 1751 1680 93.01      
5 A 1492 1431 18.45      
6 A 1433 1375 2.97      
7 A 1296 1243 11.13      
8 A 1223 1173 3.92      
9 A 1046 1004 2.67      
10 A 1016 975 45.29      
11 A 801 768 16.40      
12 A 709 680 19.15      
13 A 449 431 8.73      
14 A 288 276 10.12      
15 A 64 61 12.60      

Unscaled Zero Point Vibrational Energy (zpe) 10403.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9981.3 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 B3PW91/3-21G*
ABC
0.97413 0.08990 0.08569

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.016 0.698 0.131
C2 1.159 -0.305 0.223
Cl3 -1.546 -0.178 -0.082
O4 2.278 -0.093 -0.230
H5 -0.052 1.272 1.062
H6 0.173 1.373 -0.711
H7 0.883 -1.233 0.754

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52301.80342.42301.09591.09092.2059
C21.52302.72551.22552.15782.15901.1046
Cl31.80342.72553.82792.37452.39962.7767
O42.42301.22553.82792.99402.61012.0531
H51.09592.15782.37452.99401.79012.6910
H61.09092.15902.39962.61011.79013.0730
H72.20591.10462.77672.05312.69103.0730

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.307 C1 C2 H7 113.217
C2 C1 Cl3 109.752 C2 C1 H5 109.887
C2 C1 H6 110.287 Cl3 C1 H5 107.441
Cl3 C1 H6 109.539 O4 C2 H7 123.470
H5 C1 H6 109.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.637      
2 C 0.259      
3 Cl -0.030      
4 O -0.398      
5 H 0.297      
6 H 0.299      
7 H 0.210      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.484 0.825 1.046 1.417
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.594 -0.027 1.379
y -0.027 -28.279 -0.000
z 1.379 -0.000 -29.283
Traceless
 xyz
x -9.813 -0.027 1.379
y -0.027 5.660 -0.000
z 1.379 -0.000 4.154
Polar
3z2-r28.307
x2-y2-10.316
xy-0.027
xz1.379
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.279 0.531 -0.219
y 0.531 3.903 -0.241
z -0.219 -0.241 3.126


<r2> (average value of r2) Å2
<r2> 123.293
(<r2>)1/2 11.104

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-610.370412
Energy at 298.15K-610.373886
HF Energy-610.370412
Nuclear repulsion energy146.125705
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 B3PW91/3-21G*
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' 3076 2951 11.55      
2 A' 2915 2797 92.19      
3 A' 1774 1702 74.40      
4 A' 1482 1422 35.55      
5 A' 1430 1372 10.07      
6 A' 1311 1258 20.44      
7 A' 930 892 8.11      
8 A' 770 739 5.37      
9 A' 632 607 40.16      
10 A' 214 206 2.64      
11 A" 3126 2999 0.05      
12 A" 1246 1195 2.59      
13 A" 1051 1009 0.94      
14 A" 725 696 7.83      
15 A" 184 177 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 10433.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10009.7 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 B3PW91/3-21G*
ABC
0.48889 0.12846 0.10372

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.944 0.000
C2 1.361 0.273 0.000
Cl3 -1.339 -0.238 0.000
O4 1.575 -0.930 0.000
H5 -0.087 1.580 0.889
H6 -0.087 1.580 -0.889
H7 2.174 1.028 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51761.78642.44781.09671.09672.1755
C21.51762.74861.22212.14412.14411.1089
Cl31.78642.74862.99502.38022.38023.7343
O42.44781.22212.99503.13933.13932.0475
H51.09672.14412.38023.13931.77772.4917
H61.09672.14412.38023.13931.77772.4917
H72.17551.10893.73432.04752.49172.4917

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.285 C1 C2 H7 110.892
C2 C1 Cl3 112.333 C2 C1 H5 109.137
C2 C1 H6 109.137 Cl3 C1 H5 108.934
Cl3 C1 H6 108.934 O4 C2 H7 122.823
H5 C1 H6 108.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.645      
2 C 0.253      
3 Cl -0.005      
4 O -0.380      
5 H 0.290      
6 H 0.290      
7 H 0.197      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.808 3.458 0.000 3.551
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.218 3.516 0.000
y 3.516 -29.395 0.000
z 0.000 0.000 -29.363
Traceless
 xyz
x -2.840 3.516 0.000
y 3.516 1.396 0.000
z 0.000 0.000 1.444
Polar
3z2-r22.888
x2-y2-2.824
xy3.516
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.435 0.681 0.000
y 0.681 5.040 0.000
z 0.000 0.000 2.802


<r2> (average value of r2) Å2
<r2> 106.442
(<r2>)1/2 10.317