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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-613.381238
Energy at 298.15K-613.384399
HF Energy-613.381238
Nuclear repulsion energy140.625596
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/cc-pVDZ
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 3068 3073 1.84      
2 A 2979 2984 7.13      
3 A 2801 2806 91.19      
4 A 1743 1746 136.94      
5 A 1376 1378 9.11      
6 A 1346 1348 4.29      
7 A 1193 1195 18.08      
8 A 1124 1126 6.45      
9 A 1002 1004 33.41      
10 A 973 974 3.02      
11 A 757 758 14.03      
12 A 659 660 23.46      
13 A 437 437 8.28      
14 A 270 271 9.48      
15 A 66 66 9.43      

Unscaled Zero Point Vibrational Energy (zpe) 9896.2 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 9912.0 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/cc-pVDZ
ABC
0.94648 0.08826 0.08441

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.695 0.144
C2 1.186 -0.305 0.240
Cl3 -1.565 -0.177 -0.087
O4 2.278 -0.093 -0.254
H5 -0.051 1.265 1.092
H6 0.187 1.390 -0.701
H7 0.947 -1.244 0.819

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.53031.83352.41431.10961.10472.2482
C21.53032.77331.21802.17292.18071.1285
Cl31.83352.77333.84822.40032.42912.8760
O42.41431.21803.84823.01412.60242.0613
H51.10962.17292.40033.01411.81292.7145
H61.10472.18072.42912.60241.81293.1344
H72.24821.12852.87602.06132.71453.1344

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.513 C1 C2 H7 114.618
C2 C1 Cl3 110.742 C2 C1 H5 109.762
C2 C1 H6 110.661 Cl3 C1 H5 106.688
Cl3 C1 H6 108.992 O4 C2 H7 122.862
H5 C1 H6 109.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.030      
2 C 0.152      
3 Cl -0.120      
4 O -0.142      
5 H 0.082      
6 H 0.068      
7 H -0.009      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.469 0.752 1.005 1.340
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.379 0.055 1.388
y 0.055 -28.489 0.139
z 1.388 0.139 -29.215
Traceless
 xyz
x -8.526 0.055 1.388
y 0.055 4.808 0.139
z 1.388 0.139 3.719
Polar
3z2-r27.437
x2-y2-8.889
xy0.055
xz1.388
yz0.139


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.076 0.422 -0.166
y 0.422 4.643 -0.352
z -0.166 -0.352 3.711


<r2> (average value of r2) Å2
<r2> 124.956
(<r2>)1/2 11.178

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-613.379809
Energy at 298.15K-613.383141
HF Energy-613.379809
Nuclear repulsion energy144.279544
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/cc-pVDZ
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' 2960 2965 16.52      
2 A' 2725 2730 134.78      
3 A' 1769 1772 138.20      
4 A' 1359 1362 26.16      
5 A' 1347 1349 10.94      
6 A' 1232 1234 20.69      
7 A' 887 889 6.11      
8 A' 732 734 6.52      
9 A' 596 597 45.36      
10 A' 196 196 1.79      
11 A" 3008 3012 1.94      
12 A" 1144 1146 1.52      
13 A" 978 979 1.55      
14 A" 655 656 1.55      
15 A" 176 176 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 9881.7 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 9897.5 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 BLYP/cc-pVDZ
ABC
0.49691 0.12175 0.09965

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.929 0.000
C2 1.385 0.282 0.000
Cl3 -1.376 -0.250 0.000
O4 1.632 -0.906 0.000
H5 -0.091 1.581 0.895
H6 -0.091 1.581 -0.895
H7 2.201 1.071 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52871.81172.45581.11081.11082.2060
C21.52872.81181.21342.16022.16021.1353
Cl31.81172.81183.07912.40872.40873.8134
O42.45581.21343.07913.15513.15512.0573
H51.11082.16022.40873.15511.78952.5132
H61.11082.16022.40873.15511.78952.5132
H72.20601.13533.81342.05732.51322.5132

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.787 C1 C2 H7 110.945
C2 C1 Cl3 114.390 C2 C1 H5 108.824
C2 C1 H6 108.824 Cl3 C1 H5 108.631
Cl3 C1 H6 108.631 O4 C2 H7 122.268
H5 C1 H6 107.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.055      
2 C 0.149      
3 Cl -0.096      
4 O -0.126      
5 H 0.074      
6 H 0.074      
7 H -0.020      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.491 3.011 0.000 3.051
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.380 3.124 0.000
y 3.124 -29.326 0.000
z 0.000 0.000 -29.199
Traceless
 xyz
x -3.117 3.124 0.000
y 3.124 1.463 0.000
z 0.000 0.000 1.654
Polar
3z2-r23.307
x2-y2-3.053
xy3.124
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.404 0.736 0.000
y 0.736 5.695 0.000
z 0.000 0.000 3.270


<r2> (average value of r2) Å2
<r2> 109.827
(<r2>)1/2 10.480