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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*
 hartrees
Energy at 0K-613.460827
Energy at 298.15K-613.464088
HF Energy-613.460827
Nuclear repulsion energy143.407764
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 B1B95/6-311G*
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 3187 3055 1.52      
2 A 3105 2976 10.85      
3 A 2960 2837 76.74      
4 A 1867 1790 174.85      
5 A 1459 1398 12.67      
6 A 1424 1365 8.55      
7 A 1291 1237 22.18      
8 A 1208 1158 5.78      
9 A 1059 1015 36.65      
10 A 1044 1001 4.16      
11 A 822 788 29.38      
12 A 704 675 13.93      
13 A 463 444 10.41      
14 A 279 267 10.86      
15 A 57 55 15.68      

Unscaled Zero Point Vibrational Energy (zpe) 10464.1 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 10030.9 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 B1B95/6-311G*
ABC
1.04472 0.09101 0.08674

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.021 0.663 0.132
C2 1.161 -0.328 0.187
Cl3 -1.543 -0.164 -0.075
O4 2.258 -0.061 -0.207
H5 -0.020 1.217 1.070
H6 0.172 1.358 -0.689
H7 0.919 -1.310 0.636

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51091.78122.37471.09011.08582.2250
C21.51092.72131.19512.13572.14171.1066
Cl31.78122.72133.80392.35262.37312.8066
O42.37471.19513.80392.90712.56862.0152
H51.09012.13572.35262.90711.77452.7303
H61.08582.14172.37312.56861.77453.0707
H72.22501.10662.80662.01522.73033.0707

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.265 C1 C2 H7 115.561
C2 C1 Cl3 111.235 C2 C1 H5 109.323
C2 C1 H6 110.051 Cl3 C1 H5 107.586
Cl3 C1 H6 109.318 O4 C2 H7 122.161
H5 C1 H6 109.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.588      
2 C 0.136      
3 Cl -0.066      
4 O -0.265      
5 H 0.292      
6 H 0.294      
7 H 0.197      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.566 0.622 0.984 1.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.940 -0.230 1.300
y -0.230 -28.469 0.012
z 1.300 0.012 -29.405
Traceless
 xyz
x -10.003 -0.230 1.300
y -0.230 5.704 0.012
z 1.300 0.012 4.299
Polar
3z2-r28.598
x2-y2-10.471
xy-0.230
xz1.300
yz0.012


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.865 0.597 -0.128
y 0.597 4.488 -0.225
z -0.128 -0.225 3.436


<r2> (average value of r2) Å2
<r2> 121.932
(<r2>)1/2 11.042

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-613.459653
Energy at 298.15K-613.463106
HF Energy-613.459653
Nuclear repulsion energy147.464314
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 B1B95/6-311G*
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' 3087 2960 21.30      
2 A' 2910 2789 115.19      
3 A' 1886 1808 158.61      
4 A' 1452 1391 26.80      
5 A' 1418 1359 15.78      
6 A' 1331 1276 25.74      
7 A' 956 916 4.77      
8 A' 786 754 8.54      
9 A' 643 616 48.26      
10 A' 203 195 2.60      
11 A" 3137 3007 1.98      
12 A" 1226 1175 3.66      
13 A" 1046 1002 2.00      
14 A" 691 662 2.91      
15 A" 178 170 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 10473.9 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 10040.3 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 B1B95/6-311G*
ABC
0.51396 0.12816 0.10456

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.915 0.000
C2 1.359 0.265 0.000
Cl3 -1.341 -0.233 0.000
O4 1.579 -0.906 0.000
H5 -0.084 1.556 0.879
H6 -0.084 1.556 -0.879
H7 2.184 1.010 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50681.76542.41021.09111.09112.1857
C21.50682.74631.19172.12662.12661.1109
Cl31.76542.74632.99662.35652.35653.7376
O42.41021.19172.99663.09833.09832.0094
H51.09112.12662.35653.09831.75792.4927
H61.09112.12662.35653.09831.75792.4927
H72.18571.11093.73762.00942.49272.4927

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.151 C1 C2 H7 112.350
C2 C1 Cl3 113.893 C2 C1 H5 108.836
C2 C1 H6 108.836 Cl3 C1 H5 108.870
Cl3 C1 H6 108.870 O4 C2 H7 121.499
H5 C1 H6 107.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.589      
2 C 0.134      
3 Cl -0.040      
4 O -0.246      
5 H 0.284      
6 H 0.284      
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
  0.679 3.438 0.000 3.504
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.472 3.629 0.000
y 3.629 -29.678 0.000
z 0.000 0.000 -29.476
Traceless
 xyz
x -2.894 3.629 0.000
y 3.629 1.296 0.000
z 0.000 0.000 1.599
Polar
3z2-r23.197
x2-y2-2.793
xy3.629
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.036 0.775 0.000
y 0.775 5.531 0.000
z 0.000 0.000 3.170


<r2> (average value of r2) Å2
<r2> 105.814
(<r2>)1/2 10.287