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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: BLYP/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 BLYP/3-21G
 hartrees
Energy at 0K-610.298454
Energy at 298.15K-610.301616
HF Energy-610.298454
Nuclear repulsion energy138.540380
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/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 3138 3120 1.21      
2 A 3042 3026 1.96      
3 A 2856 2841 82.92      
4 A 1658 1648 76.28      
5 A 1459 1451 11.29      
6 A 1399 1392 3.02      
7 A 1214 1207 11.81      
8 A 1144 1138 8.33      
9 A 996 990 22.49      
10 A 966 961 15.24      
11 A 773 768 3.28      
12 A 616 613 27.56      
13 A 428 426 9.44      
14 A 276 274 9.03      
15 A 76 76 7.90      

Unscaled Zero Point Vibrational Energy (zpe) 10020.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9965.1 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/3-21G
ABC
0.77829 0.08850 0.08437

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.802 0.082
C2 1.193 -0.198 0.345
Cl3 -1.564 -0.221 -0.081
O4 2.247 -0.223 -0.306
H5 -0.110 1.471 0.935
H6 0.205 1.341 -0.859
H7 0.965 -0.895 1.182

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.53021.92942.44251.09821.09392.2130
C21.53022.78951.23912.19822.18951.1130
Cl31.92942.78953.81752.45072.48452.9052
O42.44251.23913.81753.15742.63162.0759
H51.09822.19822.45073.15741.82622.6103
H61.09392.18952.48452.63161.82623.1212
H72.21301.11302.90522.07592.61033.1212

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.427 C1 C2 H7 112.752
C2 C1 Cl3 106.907 C2 C1 H5 112.470
C2 C1 H6 112.036 Cl3 C1 H5 104.724
Cl3 C1 H6 107.277 O4 C2 H7 123.821
H5 C1 H6 112.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.567      
2 C 0.259      
3 Cl -0.037      
4 O -0.353      
5 H 0.261      
6 H 0.262      
7 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.087 1.398 1.162 1.820
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.037 0.454 1.602
y 0.454 -28.588 -0.085
z 1.602 -0.085 -29.499
Traceless
 xyz
x -8.994 0.454 1.602
y 0.454 5.180 -0.085
z 1.602 -0.085 3.814
Polar
3z2-r27.628
x2-y2-9.449
xy0.454
xz1.602
yz-0.085


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.769 0.569 -0.253
y 0.569 3.700 -0.274
z -0.253 -0.274 3.288


<r2> (average value of r2) Å2
<r2> 126.232
(<r2>)1/2 11.235

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-610.297608
Energy at 298.15K-610.300914
HF Energy-610.297608
Nuclear repulsion energy142.345128
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/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' 3017 3000 6.05      
2 A' 2772 2756 104.47      
3 A' 1686 1677 67.79      
4 A' 1442 1434 31.38      
5 A' 1387 1379 11.20      
6 A' 1235 1229 18.75      
7 A' 859 854 6.75      
8 A' 718 714 4.04      
9 A' 559 556 40.15      
10 A' 202 200 1.26      
11 A" 3073 3056 0.43      
12 A" 1177 1171 2.00      
13 A" 982 977 0.91      
14 A" 687 684 6.26      
15 A" 165 164 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 9980.5 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9925.6 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/3-21G
ABC
0.46082 0.12190 0.09824

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.991 0.000
C2 1.384 0.342 0.000
Cl3 -1.372 -0.320 0.000
O4 1.642 -0.864 0.000
H5 -0.142 1.607 0.901
H6 -0.142 1.607 -0.901
H7 2.175 1.136 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52871.89792.47761.10021.10022.1798
C21.52872.83501.23382.17722.17721.1204
Cl31.89792.83503.06312.45682.45683.8345
O42.47761.23383.06313.17813.17812.0701
H51.10022.17722.45683.17811.80162.5303
H61.10022.17722.45683.17811.80162.5303
H72.17981.12043.83452.07012.53032.5303

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 127.169 C1 C2 H7 109.778
C2 C1 Cl3 111.201 C2 C1 H5 110.764
C2 C1 H6 110.764 Cl3 C1 H5 107.032
Cl3 C1 H6 107.032 O4 C2 H7 123.053
H5 C1 H6 109.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.594      
2 C 0.256      
3 Cl -0.011      
4 O -0.336      
5 H 0.262      
6 H 0.262      
7 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.002 3.470 0.000 3.612
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.997 2.765 0.000
y 2.765 -29.181 0.000
z 0.000 0.000 -29.487
Traceless
 xyz
x -3.663 2.765 0.000
y 2.765 2.061 0.000
z 0.000 0.000 1.602
Polar
3z2-r23.204
x2-y2-3.816
xy2.765
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.757 0.985 0.000
y 0.985 5.167 0.000
z 0.000 0.000 2.541


<r2> (average value of r2) Å2
<r2> 111.325
(<r2>)1/2 10.551