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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-613.113775
Energy at 298.15K-613.116974
HF Energy-613.113775
Nuclear repulsion energy142.775407
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/6-31G**
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 3182 3037 0.21      
2 A 3108 2966 8.63      
3 A 2968 2832 63.17      
4 A 1873 1788 145.97      
5 A 1445 1379 15.69      
6 A 1413 1348 6.79      
7 A 1278 1220 21.53      
8 A 1200 1145 1.60      
9 A 1054 1005 41.44      
10 A 1043 995 3.82      
11 A 822 784 41.45      
12 A 693 661 6.39      
13 A 464 443 9.03      
14 A 271 259 12.84      
15 A 37 35 18.79      

Unscaled Zero Point Vibrational Energy (zpe) 10424.6 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 9948.2 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/6-31G**
ABC
1.14472 0.08913 0.08447

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.641 0.079
C2 1.161 -0.365 0.094
Cl3 -1.564 -0.150 -0.043
O4 2.299 -0.031 -0.110
H5 0.050 1.219 1.008
H6 0.155 1.327 -0.760
H7 0.873 -1.412 0.323

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51611.78082.37711.09411.09142.2341
C21.51612.73731.20312.13922.14591.1101
Cl31.78082.73733.86552.36312.37682.7694
O42.37711.20313.86552.80552.62002.0314
H51.09412.13922.36312.80551.77432.8404
H61.09142.14592.37682.62001.77433.0319
H72.23411.11012.76942.03142.84043.0319

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.479 C1 C2 H7 115.715
C2 C1 Cl3 112.008 C2 C1 H5 109.010
C2 C1 H6 109.690 Cl3 C1 H5 108.181
Cl3 C1 H6 109.331 O4 C2 H7 122.797
H5 C1 H6 108.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.430      
2 C 0.292      
3 Cl -0.051      
4 O -0.373      
5 H 0.216      
6 H 0.217      
7 H 0.128      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.608 0.535 0.540 0.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.846 -0.453 0.677
y -0.453 -27.983 0.024
z 0.677 0.024 -28.998
Traceless
 xyz
x -10.355 -0.453 0.677
y -0.453 5.939 0.024
z 0.677 0.024 4.417
Polar
3z2-r28.833
x2-y2-10.863
xy-0.453
xz0.677
yz0.024


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.657 0.559 -0.095
y 0.559 4.371 -0.121
z -0.095 -0.121 3.221


<r2> (average value of r2) Å2
<r2> 123.519
(<r2>)1/2 11.114

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-613.112728
Energy at 298.15K-613.116190
HF Energy-613.112728
Nuclear repulsion energy147.052421
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/6-31G**
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' 3084 2943 15.78      
2 A' 2918 2785 97.25      
3 A' 1891 1805 136.22      
4 A' 1443 1377 26.98      
5 A' 1416 1351 12.24      
6 A' 1320 1260 21.63      
7 A' 961 917 5.07      
8 A' 788 752 8.81      
9 A' 648 619 44.38      
10 A' 213 203 2.63      
11 A" 3139 2996 0.54      
12 A" 1214 1158 1.89      
13 A" 1044 996 1.86      
14 A" 691 660 2.72      
15 A" 176 168 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 10472.6 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 9994.0 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 HSEh1PBE/6-31G**
ABC
0.50930 0.12779 0.10413

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.917 0.000
C2 1.362 0.266 0.000
Cl3 -1.343 -0.231 0.000
O4 1.580 -0.914 0.000
H5 -0.080 1.563 0.882
H6 -0.080 1.563 -0.882
H7 2.184 1.017 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50971.76732.41931.09561.09562.1863
C21.50972.75021.20022.13022.13021.1138
Cl31.76732.75023.00242.36462.36463.7416
O42.41931.20023.00243.10953.10952.0236
H51.09562.13022.36463.10951.76392.4900
H61.09562.13022.36463.10951.76392.4900
H72.18631.11383.74162.02362.49002.4900

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.070 C1 C2 H7 112.007
C2 C1 Cl3 113.894 C2 C1 H5 108.654
C2 C1 H6 108.654 Cl3 C1 H5 109.106
Cl3 C1 H6 109.106 O4 C2 H7 121.923
H5 C1 H6 107.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.438      
2 C 0.295      
3 Cl -0.019      
4 O -0.351      
5 H 0.203      
6 H 0.203      
7 H 0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.662 3.437 0.000 3.501
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.049 3.556 0.000
y 3.556 -29.208 0.000
z 0.000 0.000 -29.088
Traceless
 xyz
x -2.901 3.556 0.000
y 3.556 1.361 0.000
z 0.000 0.000 1.540
Polar
3z2-r23.080
x2-y2-2.842
xy3.556
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.847 0.627 0.000
y 0.627 5.348 0.000
z 0.000 0.000 3.165


<r2> (average value of r2) Å2
<r2> 105.915
(<r2>)1/2 10.292