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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-606.287045
Energy at 298.15K-606.289999
HF Energy-606.287045
Nuclear repulsion energy137.235331
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 BLYP/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 3347 3097 0.32      
2 A 3214 2973 0.30      
3 A 3058 2829 34.59      
4 A 1736 1606 24.88      
5 A 1546 1430 2.23      
6 A 1410 1305 8.01      
7 A 1287 1191 10.23      
8 A 1177 1089 5.10      
9 A 1001 926 15.80      
10 A 945 874 6.98      
11 A 823 761 12.52      
12 A 718 665 8.53      
13 A 431 398 4.44      
14 A 253 234 7.32      
15 A 63 59 5.11      

Unscaled Zero Point Vibrational Energy (zpe) 10504.5 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 9718.8 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 BLYP/STO-3G
ABC
0.78520 0.08591 0.08248

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 0.771 0.103
C2 1.228 -0.209 0.357
Cl3 -1.573 -0.221 -0.089
O4 2.291 -0.186 -0.327
H5 -0.152 1.447 0.977
H6 0.146 1.368 -0.826
H7 1.036 -0.932 1.212

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.58891.87222.51651.11621.11372.2803
C21.58892.83571.26392.24352.24891.1364
Cl31.87222.83573.87102.43692.45493.0011
O42.51651.26393.87103.21472.69512.1210
H51.11622.24352.43693.21471.82942.6704
H61.11372.24892.45492.69511.82943.2001
H72.28031.13643.00112.12102.67043.2001

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.389 C1 C2 H7 112.530
C2 C1 Cl3 109.759 C2 C1 H5 110.855
C2 C1 H6 111.417 Cl3 C1 H5 106.508
Cl3 C1 H6 107.892 O4 C2 H7 124.080
H5 C1 H6 110.244
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.116      
2 C 0.094      
3 Cl -0.146      
4 O -0.130      
5 H 0.111      
6 H 0.112      
7 H 0.075      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.704 1.081 0.903 1.574
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.599 -0.106 1.115
y -0.106 -26.348 -0.071
z 1.115 -0.071 -27.059
Traceless
 xyz
x -6.895 -0.106 1.115
y -0.106 3.981 -0.071
z 1.115 -0.071 2.914
Polar
3z2-r25.828
x2-y2-7.251
xy-0.106
xz1.115
yz-0.071


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.193 0.409 -0.222
y 0.409 1.983 -0.143
z -0.222 -0.143 1.770


<r2> (average value of r2) Å2
<r2> 127.003
(<r2>)1/2 11.270

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-606.285536
Energy at 298.15K-606.288548
HF Energy-606.285536
Nuclear repulsion energy140.703909
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 BLYP/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' 3201 2961 1.28      
2 A' 3012 2787 39.42      
3 A' 1762 1630 33.32      
4 A' 1543 1428 8.93      
5 A' 1402 1297 26.09      
6 A' 1306 1208 3.11      
7 A' 913 845 6.37      
8 A' 752 696 9.19      
9 A' 608 562 22.03      
10 A' 173 160 0.39      
11 A" 3317 3069 0.01      
12 A" 1185 1096 0.00      
13 A" 968 895 0.11      
14 A" 692 640 4.24      
15 A" 116 107 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 10474.6 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 9691.1 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 BLYP/STO-3G
ABC
0.45601 0.11828 0.09569

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.984 0.000
C2 1.429 0.279 0.000
Cl3 -1.395 -0.246 0.000
O4 1.637 -0.964 0.000
H5 -0.109 1.624 0.908
H6 -0.109 1.624 -0.908
H7 2.257 1.062 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.59391.85952.54481.11661.11662.2582
C21.59392.87241.26012.23622.23621.1399
Cl31.85952.87243.11622.44462.44463.8789
O42.54481.26013.11623.25163.25162.1192
H51.11662.23622.44463.25161.81662.5953
H61.11662.23622.44463.25161.81662.5953
H72.25821.13993.87892.11922.59532.5953

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 125.773 C1 C2 H7 110.287
C2 C1 Cl3 112.335 C2 C1 H5 109.936
C2 C1 H6 109.936 Cl3 C1 H5 107.833
Cl3 C1 H6 107.833 O4 C2 H7 123.940
H5 C1 H6 108.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.118      
2 C 0.095      
3 Cl -0.141      
4 O -0.125      
5 H 0.110      
6 H 0.110      
7 H 0.068      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.362 2.619 0.000 2.952
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.765 1.755 0.000
y 1.755 -26.934 0.000
z 0.000 0.000 -27.065
Traceless
 xyz
x -2.766 1.755 0.000
y 1.755 1.481 0.000
z 0.000 0.000 1.285
Polar
3z2-r22.570
x2-y2-2.831
xy1.755
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.389 0.533 0.000
y 0.533 3.091 0.000
z 0.000 0.000 1.252


<r2> (average value of r2) Å2
<r2> 112.129
(<r2>)1/2 10.589