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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HF/Def2TZVPP

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 HF/Def2TZVPP
 hartrees
Energy at 0K-611.906765
Energy at 298.15K-611.910199
HF Energy-611.906765
Nuclear repulsion energy144.238407
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 HF/Def2TZVPP
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 3314 3004 1.42      
2 A 3232 2930 11.96      
3 A 3139 2845 50.88      
4 A 2005 1817 241.02      
5 A 1582 1434 9.29      
6 A 1529 1386 11.74      
7 A 1391 1261 27.44      
8 A 1305 1183 6.30      
9 A 1143 1036 13.33      
10 A 1120 1015 20.42      
11 A 882 800 28.11      
12 A 763 692 25.94      
13 A 497 451 15.09      
14 A 312 283 13.15      
15 A 65 59 20.90      

Unscaled Zero Point Vibrational Energy (zpe) 11140.9 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 10098.1 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 HF/Def2TZVPP
ABC
1.02215 0.09235 0.08808

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.661 0.127
C2 1.162 -0.336 0.166
Cl3 -1.541 -0.162 -0.070
O4 2.247 -0.056 -0.193
H5 -0.005 1.201 1.061
H6 0.168 1.347 -0.689
H7 0.933 -1.307 0.609

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51131.78142.35561.07921.07552.2197
C21.51132.71871.17762.12742.13311.0913
Cl31.78142.71873.79212.34462.36222.8103
O42.35561.17763.79212.86832.55651.9839
H51.07922.12742.34462.86831.76432.7159
H61.07552.13312.36222.55651.76433.0517
H72.21971.09132.81031.98392.71593.0517

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.846 C1 C2 H7 116.121
C2 C1 Cl3 111.050 C2 C1 H5 109.280
C2 C1 H6 109.951 Cl3 C1 H5 107.546
Cl3 C1 H6 109.040 O4 C2 H7 121.903
H5 C1 H6 109.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.041      
2 C 0.263      
3 Cl -0.162      
4 O -0.371      
5 H 0.082      
6 H 0.107      
7 H 0.041      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.983 0.620 1.196 1.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.049 -0.357 1.728
y -0.357 -28.275 -0.073
z 1.728 -0.073 -29.307
Traceless
 xyz
x -11.258 -0.357 1.728
y -0.357 6.403 -0.073
z 1.728 -0.073 4.855
Polar
3z2-r29.710
x2-y2-11.775
xy-0.357
xz1.728
yz-0.073


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.998 0.523 -0.176
y 0.523 4.821 -0.160
z -0.176 -0.160 4.206


<r2> (average value of r2) Å2
<r2> 120.793
(<r2>)1/2 10.991

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-611.904124
Energy at 298.15K-611.907714
HF Energy-611.904124
Nuclear repulsion energy147.963886
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 HF/Def2TZVPP
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' 3214 2913 26.09      
2 A' 3082 2794 87.48      
3 A' 2022 1833 205.38      
4 A' 1572 1425 21.37      
5 A' 1528 1385 26.47      
6 A' 1440 1305 15.69      
7 A' 1021 926 5.72      
8 A' 829 751 7.65      
9 A' 678 615 66.25      
10 A' 230 208 3.75      
11 A" 3261 2956 2.65      
12 A" 1328 1204 0.92      
13 A" 1144 1036 0.95      
14 A" 764 693 0.71      
15 A" 169 153 2.93      

Unscaled Zero Point Vibrational Energy (zpe) 11140.4 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 10097.6 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 HF/Def2TZVPP
ABC
0.52542 0.12744 0.10452

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.909 0.000
C2 1.362 0.262 0.000
Cl3 -1.345 -0.234 0.000
O4 1.584 -0.891 0.000
H5 -0.083 1.539 0.874
H6 -0.083 1.539 -0.874
H7 2.176 0.997 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50801.76442.39771.08081.08082.1777
C21.50802.75201.17442.11722.11721.0959
Cl31.76442.75203.00162.34462.34463.7293
O42.39771.17443.00163.07353.07351.9781
H51.08082.11722.34463.07351.74902.4822
H61.08082.11722.34463.07351.74902.4822
H72.17771.09593.72931.97812.48222.4822

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.274 C1 C2 H7 112.545
C2 C1 Cl3 114.259 C2 C1 H5 108.611
C2 C1 H6 108.611 Cl3 C1 H5 108.588
Cl3 C1 H6 108.588 O4 C2 H7 121.181
H5 C1 H6 108.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.038      
2 C 0.252      
3 Cl -0.126      
4 O -0.350      
5 H 0.080      
6 H 0.080      
7 H 0.025      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.600 3.779 0.000 3.826
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.672 4.278 0.000
y 4.278 -29.886 0.000
z 0.000 0.000 -29.367
Traceless
 xyz
x -3.046 4.278 0.000
y 4.278 1.134 0.000
z 0.000 0.000 1.912
Polar
3z2-r23.824
x2-y2-2.787
xy4.278
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.165 0.548 0.000
y 0.548 5.845 0.000
z 0.000 0.000 3.960


<r2> (average value of r2) Å2
<r2> 105.794
(<r2>)1/2 10.286