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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3PW91/STO-3G

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 B3PW91/STO-3G
 hartrees
Energy at 0K-606.328603
Energy at 298.15K-606.331711
HF Energy-606.328603
Nuclear repulsion energy139.382089
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/STO-3G
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 3481 3081 1.39      
2 A 3348 2963 1.72      
3 A 3233 2861 22.04      
4 A 1852 1639 24.77      
5 A 1595 1412 4.07      
6 A 1467 1298 9.39      
7 A 1347 1192 9.64      
8 A 1233 1091 6.12      
9 A 1068 946 14.96      
10 A 1005 889 3.96      
11 A 895 792 15.99      
12 A 769 681 6.86      
13 A 458 405 5.74      
14 A 272 241 7.31      
15 A 70 62 6.17      

Unscaled Zero Point Vibrational Energy (zpe) 11045.8 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 9775.5 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/STO-3G
ABC
0.81331 0.08865 0.08513

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.001 0.754 0.107
C2 1.205 -0.212 0.348
Cl3 -1.548 -0.216 -0.089
O4 2.257 -0.177 -0.321
H5 -0.146 1.420 0.979
H6 0.147 1.356 -0.808
H7 1.021 -0.942 1.183

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.56281.83792.47801.10691.10472.2525
C21.56282.78731.24712.21082.21661.1240
Cl31.83792.78733.81232.40442.42152.9565
O42.47801.24713.81233.16442.65292.0917
H51.10692.21082.40443.16441.81152.6419
H61.10472.21662.42152.65291.81153.1631
H72.25251.12402.95652.09172.64193.1631

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.358 C1 C2 H7 112.918
C2 C1 Cl3 109.832 C2 C1 H5 110.654
C2 C1 H6 111.243 Cl3 C1 H5 106.829
Cl3 C1 H6 108.160 O4 C2 H7 123.724
H5 C1 H6 109.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.128      
2 C 0.098      
3 Cl -0.149      
4 O -0.145      
5 H 0.120      
6 H 0.121      
7 H 0.083      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.632 1.117 0.974 1.612
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.098 -0.158 1.185
y -0.158 -26.308 -0.084
z 1.185 -0.084 -26.989
Traceless
 xyz
x -7.450 -0.158 1.185
y -0.158 4.236 -0.084
z 1.185 -0.084 3.214
Polar
3z2-r26.428
x2-y2-7.790
xy-0.158
xz1.185
yz-0.084


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.823 0.421 -0.252
y 0.421 1.877 -0.130
z -0.252 -0.130 1.694


<r2> (average value of r2) Å2
<r2> 123.711
(<r2>)1/2 11.123

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-606.327270
Energy at 298.15K-606.330428
HF Energy-606.327270
Nuclear repulsion energy142.944775
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/STO-3G
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' 3336 2952 2.78      
2 A' 3196 2829 23.60      
3 A' 1875 1659 29.34      
4 A' 1595 1412 10.77      
5 A' 1460 1292 27.02      
6 A' 1375 1217 2.61      
7 A' 996 882 5.04      
8 A' 816 722 8.99      
9 A' 646 571 23.95      
10 A' 186 165 0.49      
11 A" 3453 3056 1.03      
12 A" 1243 1100 0.00      
13 A" 1022 905 0.14      
14 A" 731 647 4.02      
15 A" 121 107 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 11025.2 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 9757.3 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/STO-3G
ABC
0.47026 0.12234 0.09894

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.966 0.000
C2 1.404 0.276 0.000
Cl3 -1.372 -0.241 0.000
O4 1.609 -0.951 0.000
H5 -0.105 1.603 0.899
H6 -0.105 1.603 -0.899
H7 2.228 1.045 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.56471.82712.50241.10721.10722.2291
C21.56472.82391.24372.20172.20171.1266
Cl31.82712.82393.06412.41172.41173.8223
O42.50241.24373.06413.20443.20442.0894
H51.10722.20172.41173.20441.79842.5613
H61.10722.20172.41173.20441.79842.5613
H72.22911.12663.82232.08942.56132.5613

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 125.632 C1 C2 H7 110.796
C2 C1 Cl3 112.498 C2 C1 H5 109.795
C2 C1 H6 109.795 Cl3 C1 H5 108.024
Cl3 C1 H6 108.024 O4 C2 H7 123.572
H5 C1 H6 108.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.130      
2 C 0.098      
3 Cl -0.144      
4 O -0.140      
5 H 0.119      
6 H 0.119      
7 H 0.076      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.358 2.798 0.000 3.110
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.936 1.861 0.000
y 1.861 -27.012 0.000
z 0.000 0.000 -26.995
Traceless
 xyz
x -2.933 1.861 0.000
y 1.861 1.453 0.000
z 0.000 0.000 1.479
Polar
3z2-r22.959
x2-y2-2.924
xy1.861
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.079 0.505 0.000
y 0.505 2.960 0.000
z 0.000 0.000 1.207


<r2> (average value of r2) Å2
<r2> 109.120
(<r2>)1/2 10.446