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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HF/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 HF/3-21G
 hartrees
Energy at 0K-608.766046
Energy at 298.15K-608.769468
HF Energy-608.766046
Nuclear repulsion energy141.394322
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/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 3393 3072 0.66      
2 A 3303 2991 4.88      
3 A 3231 2926 43.99      
4 A 1923 1741 120.58      
5 A 1605 1453 16.17      
6 A 1553 1406 7.93      
7 A 1382 1252 22.40      
8 A 1298 1175 10.06      
9 A 1126 1020 13.73      
10 A 1085 983 26.63      
11 A 879 796 8.21      
12 A 706 640 49.65      
13 A 480 434 17.74      
14 A 317 287 11.34      
15 A 81 73 17.77      

Unscaled Zero Point Vibrational Energy (zpe) 11180.3 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 10124.9 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 HF/3-21G
ABC
0.85160 0.09103 0.08689

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.761 0.107
C2 1.176 -0.233 0.310
Cl3 -1.544 -0.204 -0.082
O4 2.219 -0.179 -0.291
H5 -0.087 1.388 0.969
H6 0.197 1.333 -0.792
H7 0.966 -0.995 1.048

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50771.88322.38661.07681.07352.1887
C21.50772.74861.20482.15842.15121.0816
Cl31.88322.74863.76912.40132.42862.8644
O42.38661.20483.76913.05922.57412.0076
H51.07682.15842.40133.05921.78472.6068
H61.07352.15122.42862.57411.78473.0659
H72.18871.08162.86442.00762.60683.0659

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.854 C1 C2 H7 114.411
C2 C1 Cl3 107.793 C2 C1 H5 112.190
C2 C1 H6 111.801 Cl3 C1 H5 105.156
Cl3 C1 H6 107.256 O4 C2 H7 122.732
H5 C1 H6 112.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.671      
2 C 0.368      
3 Cl -0.052      
4 O -0.492      
5 H 0.305      
6 H 0.315      
7 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.156 1.342 1.547 2.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.146 0.107 2.121
y 0.107 -28.702 -0.266
z 2.121 -0.266 -29.668
Traceless
 xyz
x -11.961 0.107 2.121
y 0.107 6.705 -0.266
z 2.121 -0.266 5.256
Polar
3z2-r210.512
x2-y2-12.444
xy0.107
xz2.121
yz-0.266


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.237 0.869 -0.313
y 0.869 3.449 -0.175
z -0.313 -0.175 2.958


<r2> (average value of r2) Å2
<r2> 123.516
(<r2>)1/2 11.114

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-608.764497
Energy at 298.15K-608.768044
HF Energy-608.764497
Nuclear repulsion energy145.431648
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/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' 3279 2970 9.77      
2 A' 3171 2872 58.73      
3 A' 1939 1756 94.61      
4 A' 1603 1452 33.75      
5 A' 1544 1398 26.58      
6 A' 1407 1274 15.98      
7 A' 992 898 7.02      
8 A' 803 727 6.80      
9 A' 627 568 61.45      
10 A' 236 214 2.73      
11 A" 3340 3025 0.09      
12 A" 1340 1213 1.60      
13 A" 1124 1018 0.85      
14 A" 791 716 5.01      
15 A" 158 143 1.65      

Unscaled Zero Point Vibrational Energy (zpe) 11176.2 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 10121.1 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/3-21G
ABC
0.48405 0.12679 0.10239

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.969 0.000
C2 1.365 0.335 0.000
Cl3 -1.346 -0.312 0.000
O4 1.602 -0.842 0.000
H5 -0.144 1.570 0.883
H6 -0.144 1.570 -0.883
H7 2.156 1.080 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50511.85802.41811.07841.07842.1590
C21.50512.78761.20132.14082.14081.0863
Cl31.85802.78762.99562.40212.40213.7687
O42.41811.20132.99563.10643.10642.0007
H51.07842.14082.40213.10641.76672.5119
H61.07842.14082.40213.10641.76672.5119
H72.15901.08633.76872.00072.51192.5119

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.256 C1 C2 H7 111.828
C2 C1 Cl3 111.538 C2 C1 H5 110.829
C2 C1 H6 110.829 Cl3 C1 H5 106.750
Cl3 C1 H6 106.750 O4 C2 H7 121.915
H5 C1 H6 109.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.696      
2 C 0.363      
3 Cl -0.008      
4 O -0.474      
5 H 0.301      
6 H 0.301      
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
  1.139 4.285 0.000 4.433
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.683 3.711 0.000
y 3.711 -29.907 0.000
z 0.000 0.000 -29.785
Traceless
 xyz
x -3.837 3.711 0.000
y 3.711 1.827 0.000
z 0.000 0.000 2.010
Polar
3z2-r24.019
x2-y2-3.776
xy3.711
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.080 1.050 0.000
y 1.050 4.964 0.000
z 0.000 0.000 2.387


<r2> (average value of r2) Å2
<r2> 107.951
(<r2>)1/2 10.390