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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-613.174037
Energy at 298.15K-613.177293
HF Energy-613.174037
Nuclear repulsion energy143.152698
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 HSEh1PBE/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 3178 3050 1.43      
2 A 3097 2972 10.85      
3 A 2953 2834 76.40      
4 A 1862 1787 173.01      
5 A 1455 1396 13.72      
6 A 1423 1365 8.41      
7 A 1291 1239 22.31      
8 A 1209 1160 5.45      
9 A 1058 1016 37.63      
10 A 1044 1002 4.12      
11 A 821 788 30.56      
12 A 703 674 13.52      
13 A 464 446 10.30      
14 A 281 270 10.91      
15 A 53 51 15.97      

Unscaled Zero Point Vibrational Energy (zpe) 10446.4 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10024.4 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 HSEh1PBE/6-311G*
ABC
1.05236 0.09053 0.08626

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.022 0.660 0.130
C2 1.163 -0.332 0.180
Cl3 -1.547 -0.162 -0.073
O4 2.265 -0.058 -0.200
H5 -0.014 1.215 1.071
H6 0.172 1.359 -0.691
H7 0.917 -1.323 0.613

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51261.78382.37711.09291.08862.2284
C21.51262.72791.19672.13812.14491.1093
Cl31.78382.72793.81562.35722.37732.8095
O42.37711.19673.81562.90262.57432.0193
H51.09292.13812.35722.90261.77772.7413
H61.08862.14492.37732.57431.77773.0739
H72.22841.10932.80952.01932.74133.0739

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.234 C1 C2 H7 115.547
C2 C1 Cl3 111.435 C2 C1 H5 109.235
C2 C1 H6 110.023 Cl3 C1 H5 107.621
Cl3 C1 H6 109.316 O4 C2 H7 122.205
H5 C1 H6 109.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.592      
2 C 0.130      
3 Cl -0.067      
4 O -0.263      
5 H 0.296      
6 H 0.298      
7 H 0.200      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.567 0.608 0.960 1.270
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.113 -0.245 1.262
y -0.245 -28.562 0.015
z 1.262 0.015 -29.507
Traceless
 xyz
x -10.079 -0.245 1.262
y -0.245 5.748 0.015
z 1.262 0.015 4.331
Polar
3z2-r28.662
x2-y2-10.551
xy-0.245
xz1.262
yz0.015


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.903 0.600 -0.124
y 0.600 4.508 -0.221
z -0.124 -0.221 3.426


<r2> (average value of r2) Å2
<r2> 122.489
(<r2>)1/2 11.067

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G*
 hartrees
Energy at 0K-613.172836
Energy at 298.15K-613.176300
HF Energy-613.172836
Nuclear repulsion energy147.128061
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 HSEh1PBE/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' 3079 2955 21.61      
2 A' 2900 2783 115.88      
3 A' 1882 1806 159.95      
4 A' 1447 1389 27.98      
5 A' 1415 1358 15.05      
6 A' 1330 1276 26.31      
7 A' 955 917 4.49      
8 A' 786 755 8.57      
9 A' 645 619 48.04      
10 A' 211 202 2.58      
11 A" 3129 3002 1.78      
12 A" 1225 1176 3.71      
13 A" 1046 1004 2.12      
14 A" 689 662 3.04      
15 A" 178 171 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 10459.0 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10036.5 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 HSEh1PBE/6-311G*
ABC
0.51412 0.12712 0.10389

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.914 0.000
C2 1.362 0.265 0.000
Cl3 -1.347 -0.232 0.000
O4 1.588 -0.907 0.000
H5 -0.083 1.557 0.881
H6 -0.083 1.557 -0.881
H7 2.184 1.017 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50851.76822.41581.09381.09382.1859
C21.50852.75361.19322.12912.12911.1138
Cl31.76822.75363.01132.36082.36083.7445
O42.41581.19323.01133.10463.10462.0134
H51.09382.12912.36083.10461.76162.4911
H61.09382.12912.36083.10461.76162.4911
H72.18591.11383.74452.01342.49112.4911

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.421 C1 C2 H7 112.063
C2 C1 Cl3 114.121 C2 C1 H5 108.760
C2 C1 H6 108.760 Cl3 C1 H5 108.859
Cl3 C1 H6 108.859 O4 C2 H7 121.516
H5 C1 H6 107.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.595      
2 C 0.130      
3 Cl -0.042      
4 O -0.245      
5 H 0.288      
6 H 0.288      
7 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.667 3.445 0.000 3.509
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.640 3.651 0.000
y 3.651 -29.772 0.000
z 0.000 0.000 -29.579
Traceless
 xyz
x -2.964 3.651 0.000
y 3.651 1.337 0.000
z 0.000 0.000 1.627
Polar
3z2-r23.254
x2-y2-2.868
xy3.651
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.071 0.772 0.000
y 0.772 5.552 0.000
z 0.000 0.000 3.177


<r2> (average value of r2) Å2
<r2> 106.423
(<r2>)1/2 10.316