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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: PBEPBE/6-31G**

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 PBEPBE/6-31G**
 hartrees
Energy at 0K-613.039415
Energy at 298.15K-613.042505
HF Energy-613.039415
Nuclear repulsion energy141.358637
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 PBEPBE/6-31G**
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 3086 3043 0.29      
2 A 3016 2975 8.14      
3 A 2847 2808 74.32      
4 A 1781 1757 120.29      
5 A 1393 1374 14.95      
6 A 1361 1342 5.01      
7 A 1225 1208 21.92      
8 A 1150 1134 1.50      
9 A 1006 992 46.42      
10 A 998 985 2.07      
11 A 772 761 43.92      
12 A 657 648 6.80      
13 A 443 437 7.25      
14 A 256 253 11.77      
15 A 33 33 16.59      

Unscaled Zero Point Vibrational Energy (zpe) 10011.7 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 9874.6 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 PBEPBE/6-31G**
ABC
1.13920 0.08717 0.08261

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.642 0.072
C2 1.173 -0.371 0.084
Cl3 -1.583 -0.149 -0.039
O4 2.325 -0.028 -0.099
H5 0.060 1.229 1.005
H6 0.153 1.332 -0.776
H7 0.875 -1.433 0.288

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52671.80012.39671.10291.10022.2504
C21.52672.76711.21652.15572.16341.1212
Cl31.80012.76713.91042.38452.39802.7924
O42.39671.21653.91042.81652.65092.0555
H51.10292.15572.38452.81651.78672.8745
H61.10022.16342.39802.65091.78673.0494
H72.25041.12122.79242.05552.87453.0494

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.373 C1 C2 H7 115.552
C2 C1 Cl3 112.299 C2 C1 H5 109.061
C2 C1 H6 109.821 Cl3 C1 H5 108.030
Cl3 C1 H6 109.152 O4 C2 H7 123.067
H5 C1 H6 108.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.402      
2 C 0.270      
3 Cl -0.053      
4 O -0.338      
5 H 0.206      
6 H 0.205      
7 H 0.113      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.454 0.575 0.456 0.862
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.379 -0.413 0.557
y -0.413 -28.105 0.045
z 0.557 0.045 -29.069
Traceless
 xyz
x -9.792 -0.413 0.557
y -0.413 5.619 0.045
z 0.557 0.045 4.173
Polar
3z2-r28.346
x2-y2-10.274
xy-0.413
xz0.557
yz0.045


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.042 0.510 -0.083
y 0.510 4.547 -0.119
z -0.083 -0.119 3.271


<r2> (average value of r2) Å2
<r2> 125.681
(<r2>)1/2 11.211

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at PBEPBE/6-31G**
 hartrees
Energy at 0K-613.038540
Energy at 298.15K-613.041911
HF Energy-613.038540
Nuclear repulsion energy145.561680
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 PBEPBE/6-31G**
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' 2990 2949 15.16      
2 A' 2789 2751 112.16      
3 A' 1803 1778 124.13      
4 A' 1390 1371 26.91      
5 A' 1365 1346 9.16      
6 A' 1259 1242 23.40      
7 A' 912 900 5.05      
8 A' 752 742 9.12      
9 A' 620 612 41.29      
10 A' 201 199 2.06      
11 A" 3042 3001 0.69      
12 A" 1162 1146 2.14      
13 A" 997 983 1.76      
14 A" 659 650 3.12      
15 A" 178 176 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 10060.2 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 9922.4 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 PBEPBE/6-31G**
ABC
0.50158 0.12473 0.10181

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.922 0.000
C2 1.373 0.270 0.000
Cl3 -1.359 -0.234 0.000
O4 1.605 -0.920 0.000
H5 -0.081 1.574 0.888
H6 -0.081 1.574 -0.888
H7 2.194 1.041 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52001.78492.44391.10461.10462.1975
C21.52002.77871.21322.14552.14551.1260
Cl31.78492.77873.04292.38602.38603.7755
O42.44391.21323.04293.13923.13922.0476
H51.10462.14552.38603.13921.77672.5002
H61.10462.14552.38603.13921.77672.5002
H72.19751.12603.77552.04762.50022.5002

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.434 C1 C2 H7 111.431
C2 C1 Cl3 114.202 C2 C1 H5 108.623
C2 C1 H6 108.623 Cl3 C1 H5 109.047
Cl3 C1 H6 109.047 O4 C2 H7 122.135
H5 C1 H6 107.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.410      
2 C 0.272      
3 Cl -0.022      
4 O -0.318      
5 H 0.193      
6 H 0.193      
7 H 0.091      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.618 3.259 0.000 3.317
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.148 3.292 0.000
y 3.292 -29.160 0.000
z 0.000 0.000 -29.150
Traceless
 xyz
x -2.993 3.292 0.000
y 3.292 1.489 0.000
z 0.000 0.000 1.504
Polar
3z2-r23.008
x2-y2-2.988
xy3.292
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.234 0.630 0.000
y 0.630 5.519 0.000
z 0.000 0.000 3.227


<r2> (average value of r2) Å2
<r2> 107.871
(<r2>)1/2 10.386