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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-613.141712
Energy at 298.15K-613.144969
HF Energy-613.141712
Nuclear repulsion energy142.941502
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/cc-pVDZ
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 3057 0.33      
2 A 3089 2972 7.28      
3 A 2940 2828 70.30      
4 A 1865 1794 164.28      
5 A 1415 1361 14.24      
6 A 1388 1335 5.44      
7 A 1245 1197 16.70      
8 A 1175 1130 5.59      
9 A 1062 1021 34.38      
10 A 1021 983 2.83      
11 A 822 791 28.75      
12 A 697 670 11.43      
13 A 462 444 9.50      
14 A 278 268 10.82      
15 A 60 58 13.05      

Unscaled Zero Point Vibrational Energy (zpe) 10348.1 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 9953.9 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 HSEh1PBE/cc-pVDZ
ABC
1.02829 0.09067 0.08646

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.021 0.665 0.135
C2 1.162 -0.326 0.194
Cl3 -1.544 -0.165 -0.078
O4 2.262 -0.065 -0.213
H5 -0.023 1.221 1.085
H6 0.177 1.373 -0.690
H7 0.907 -1.310 0.660

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51261.78472.38251.10171.09752.2274
C21.51262.72491.20152.14242.15311.1184
Cl31.78472.72493.81032.36382.38852.8039
O42.38251.20153.81032.92552.57692.0370
H51.10172.14242.36382.92551.79232.7290
H61.09752.15312.38852.57691.79233.0903
H72.22741.11842.80392.03702.72903.0903

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.352 C1 C2 H7 114.862
C2 C1 Cl3 111.191 C2 C1 H5 109.059
C2 C1 H6 110.144 Cl3 C1 H5 107.589
Cl3 C1 H6 109.619 O4 C2 H7 122.778
H5 C1 H6 109.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.124      
2 C 0.163      
3 Cl -0.116      
4 O -0.184      
5 H 0.121      
6 H 0.111      
7 H 0.030      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.624 0.647 0.949 1.307
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.953 -0.117 1.244
y -0.117 -28.185 0.065
z 1.244 0.065 -28.998
Traceless
 xyz
x -9.361 -0.117 1.244
y -0.117 5.290 0.065
z 1.244 0.065 4.071
Polar
3z2-r28.142
x2-y2-9.768
xy-0.117
xz1.244
yz0.065


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.618 0.500 -0.148
y 0.500 4.475 -0.260
z -0.148 -0.260 3.458


<r2> (average value of r2) Å2
<r2> 122.023
(<r2>)1/2 11.046

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-613.140709
Energy at 298.15K-613.144176
HF Energy-613.140709
Nuclear repulsion energy146.954586
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/cc-pVDZ
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' 3074 2957 16.03      
2 A' 2891 2781 106.17      
3 A' 1885 1813 155.84      
4 A' 1405 1351 30.11      
5 A' 1391 1338 11.15      
6 A' 1293 1244 18.15      
7 A' 957 921 4.92      
8 A' 787 757 8.85      
9 A' 646 621 44.77      
10 A' 209 201 2.58      
11 A" 3132 3012 0.30      
12 A" 1193 1148 1.50      
13 A" 1028 988 1.51      
14 A" 679 653 2.10      
15 A" 185 178 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 10377.0 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 9981.7 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 HSEh1PBE/cc-pVDZ
ABC
0.50836 0.12775 0.10409

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.918 0.000
C2 1.361 0.268 0.000
Cl3 -1.343 -0.235 0.000
O4 1.581 -0.910 0.000
H5 -0.083 1.566 0.887
H6 -0.083 1.566 -0.887
H7 2.187 1.028 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50851.77022.41681.10221.10222.1895
C21.50852.75111.19822.13512.13511.1224
Cl31.77022.75113.00162.37112.37113.7494
O42.41681.19823.00163.11263.11262.0307
H51.10222.13512.37113.11261.77472.4954
H61.10222.13512.37113.11261.77472.4954
H72.18951.12243.74942.03072.49542.4954

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.098 C1 C2 H7 111.821
C2 C1 Cl3 113.848 C2 C1 H5 108.738
C2 C1 H6 108.738 Cl3 C1 H5 109.043
Cl3 C1 H6 109.043 O4 C2 H7 122.081
H5 C1 H6 107.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.144      
2 C 0.159      
3 Cl -0.090      
4 O -0.165      
5 H 0.111      
6 H 0.111      
7 H 0.018      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.556 3.247 0.000 3.294
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.063 3.430 0.000
y 3.430 -29.186 0.000
z 0.000 0.000 -29.052
Traceless
 xyz
x -2.943 3.430 0.000
y 3.430 1.371 0.000
z 0.000 0.000 1.572
Polar
3z2-r23.145
x2-y2-2.876
xy3.430
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.919 0.685 0.000
y 0.685 5.452 0.000
z 0.000 0.000 3.183


<r2> (average value of r2) Å2
<r2> 105.986
(<r2>)1/2 10.295