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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: BLYP/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-613.366247
Energy at 298.15K-613.369418
HF Energy-613.366247
Nuclear repulsion energy141.262261
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/6-31G(2df,p)
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 3079 3062 1.64      
2 A 2992 2976 6.37      
3 A 2821 2805 75.43      
4 A 1757 1748 131.44      
5 A 1406 1398 7.43      
6 A 1373 1366 4.31      
7 A 1212 1205 17.72      
8 A 1135 1129 5.95      
9 A 1003 997 31.09      
10 A 986 981 5.37      
11 A 763 759 12.23      
12 A 665 662 22.90      
13 A 439 437 8.41      
14 A 273 271 9.16      
15 A 64 64 10.30      

Unscaled Zero Point Vibrational Energy (zpe) 9983.6 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9928.7 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/6-31G(2df,p)
ABC
0.93474 0.08939 0.08544

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.705 0.140
C2 1.180 -0.295 0.250
Cl3 -1.553 -0.182 -0.087
O4 2.264 -0.102 -0.259
H5 -0.066 1.281 1.073
H6 0.177 1.382 -0.708
H7 0.944 -1.210 0.848

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.53121.82492.41261.10091.09622.2388
C21.53122.75661.21262.17122.17651.1189
Cl31.82492.75663.82182.38742.41372.8580
O42.41261.21263.82183.01942.60002.0486
H51.10092.17122.38743.01941.80112.6976
H61.09622.17652.41372.60001.80113.1196
H72.23881.11892.85802.04862.69763.1196

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.687 C1 C2 H7 114.402
C2 C1 Cl3 110.140 C2 C1 H5 110.084
C2 C1 H6 110.785 Cl3 C1 H5 106.743
Cl3 C1 H6 108.877 O4 C2 H7 122.908
H5 C1 H6 110.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.216      
2 C 0.157      
3 Cl -0.161      
4 O -0.184      
5 H 0.158      
6 H 0.157      
7 H 0.089      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.456 0.820 1.051 1.409
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.502 0.024 1.495
y 0.024 -28.256 0.078
z 1.495 0.078 -29.096
Traceless
 xyz
x -8.826 0.024 1.495
y 0.024 5.043 0.078
z 1.495 0.078 3.783
Polar
3z2-r27.565
x2-y2-9.246
xy0.024
xz1.495
yz0.078


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.379 0.314 -0.169
y 0.314 4.880 -0.276
z -0.169 -0.276 4.204


<r2> (average value of r2) Å2
<r2> 123.749
(<r2>)1/2 11.124

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-613.365214
Energy at 298.15K-613.368556
HF Energy-613.365214
Nuclear repulsion energy144.891595
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/6-31G(2df,p)
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' 2972 2956 14.77      
2 A' 2751 2736 116.18      
3 A' 1778 1768 119.37      
4 A' 1388 1380 22.28      
5 A' 1368 1360 13.58      
6 A' 1244 1237 20.48      
7 A' 887 882 6.67      
8 A' 735 731 6.09      
9 A' 599 596 44.59      
10 A' 199 198 2.00      
11 A" 3018 3001 1.28      
12 A" 1155 1149 1.29      
13 A" 990 984 1.24      
14 A" 660 657 1.33      
15 A" 175 174 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 9958.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9904.1 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/6-31G(2df,p)
ABC
0.49932 0.12300 0.10057

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.929 0.000
C2 1.382 0.277 0.000
Cl3 -1.369 -0.245 0.000
O4 1.620 -0.908 0.000
H5 -0.091 1.575 0.889
H6 -0.091 1.575 -0.889
H7 2.197 1.053 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52831.80352.44981.10231.10232.2002
C21.52832.80011.20902.15512.15511.1251
Cl31.80352.80013.06182.39472.39473.7946
O42.44981.20903.06183.14393.14392.0445
H51.10232.15512.39473.14391.77772.5091
H61.10232.15512.39473.14391.77772.5091
H72.20021.12513.79462.04452.50912.5091

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.616 C1 C2 H7 111.121
C2 C1 Cl3 114.117 C2 C1 H5 108.940
C2 C1 H6 108.940 Cl3 C1 H5 108.582
Cl3 C1 H6 108.582 O4 C2 H7 122.263
H5 C1 H6 107.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.232      
2 C 0.149      
3 Cl -0.144      
4 O -0.160      
5 H 0.156      
6 H 0.156      
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
  0.625 3.137 0.000 3.199
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.220 3.283 0.000
y 3.283 -29.220 0.000
z 0.000 0.000 -29.097
Traceless
 xyz
x -3.062 3.283 0.000
y 3.283 1.439 0.000
z 0.000 0.000 1.623
Polar
3z2-r23.246
x2-y2-3.000
xy3.283
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.745 0.576 0.000
y 0.576 5.836 0.000
z 0.000 0.000 3.808


<r2> (average value of r2) Å2
<r2> 108.921
(<r2>)1/2 10.437