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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-611.872461
Energy at 298.15K-611.875883
HF Energy-611.872461
Nuclear repulsion energy143.811165
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/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 3343 3024 3.26      
2 A 3263 2951 15.68      
3 A 3178 2874 63.58      
4 A 2023 1829 237.22      
5 A 1592 1440 9.62      
6 A 1546 1398 17.32      
7 A 1413 1278 37.18      
8 A 1317 1191 6.63      
9 A 1146 1037 7.06      
10 A 1128 1020 29.13      
11 A 880 796 33.93      
12 A 765 692 28.68      
13 A 496 448 15.84      
14 A 309 280 13.22      
15 A 62 56 22.10      

Unscaled Zero Point Vibrational Energy (zpe) 11230.2 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 10156.6 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/6-311G*
ABC
1.04234 0.09137 0.08708

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.667 0.133
C2 1.168 -0.326 0.190
Cl3 -1.542 -0.165 -0.075
O4 2.244 -0.063 -0.211
H5 -0.022 1.219 1.060
H6 0.169 1.347 -0.690
H7 0.942 -1.292 0.648

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51431.78762.36011.08031.07652.2230
C21.51432.72791.17802.13552.13841.0928
Cl31.78762.72793.79022.34812.36462.8217
O42.36011.17803.79022.89722.55501.9859
H51.08032.13552.34812.89721.76462.7209
H61.07652.13842.36462.55501.76463.0583
H72.22301.09282.82171.98592.72093.0583

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.977 C1 C2 H7 116.067
C2 C1 Cl3 111.143 C2 C1 H5 109.650
C2 C1 H6 110.111 Cl3 C1 H5 107.337
Cl3 C1 H6 108.746 O4 C2 H7 121.938
H5 C1 H6 109.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.528      
2 C 0.223      
3 Cl -0.113      
4 O -0.358      
5 H 0.281      
6 H 0.290      
7 H 0.205      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.674 0.594 1.153 1.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.650 -0.388 1.568
y -0.388 -28.555 -0.062
z 1.568 -0.062 -29.591
Traceless
 xyz
x -11.578 -0.388 1.568
y -0.388 6.565 -0.062
z 1.568 -0.062 5.012
Polar
3z2-r210.024
x2-y2-12.095
xy-0.388
xz1.568
yz-0.062


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.460 0.718 -0.143
y 0.718 4.147 -0.176
z -0.143 -0.176 3.284


<r2> (average value of r2) Å2
<r2> 121.960
(<r2>)1/2 11.044

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-611.870008
Energy at 298.15K-611.873598
HF Energy-611.870008
Nuclear repulsion energy147.684114
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/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' 3243 2933 29.98      
2 A' 3120 2822 101.87      
3 A' 2040 1845 210.18      
4 A' 1588 1436 20.00      
5 A' 1537 1390 30.12      
6 A' 1463 1323 23.94      
7 A' 1023 925 4.26      
8 A' 833 753 8.48      
9 A' 676 612 69.12      
10 A' 232 210 3.40      
11 A" 3292 2977 6.14      
12 A" 1339 1211 2.51      
13 A" 1149 1039 2.86      
14 A" 768 694 0.79      
15 A" 166 150 2.60      

Unscaled Zero Point Vibrational Energy (zpe) 11234.2 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 10160.2 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 HF/6-311G*
ABC
0.52211 0.12713 0.10419

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.913 0.000
C2 1.365 0.264 0.000
Cl3 -1.347 -0.238 0.000
O4 1.588 -0.889 0.000
H5 -0.089 1.543 0.875
H6 -0.089 1.543 -0.875
H7 2.177 1.002 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51101.77162.40181.08151.08152.1790
C21.51102.75751.17452.12452.12451.0975
Cl31.77162.75753.00632.34892.34893.7357
O42.40181.17453.00633.08083.08081.9803
H51.08152.12452.34893.08081.74932.4888
H61.08152.12452.34893.08081.74932.4888
H72.17901.09753.73571.98032.48882.4888

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.402 C1 C2 H7 112.336
C2 C1 Cl3 114.058 C2 C1 H5 108.940
C2 C1 H6 108.940 Cl3 C1 H5 108.396
Cl3 C1 H6 108.396 O4 C2 H7 121.263
H5 C1 H6 107.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.530      
2 C 0.223      
3 Cl -0.081      
4 O -0.339      
5 H 0.274      
6 H 0.274      
7 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.808 3.867 0.000 3.951
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.065 4.159 0.000
y 4.159 -30.109 0.000
z 0.000 0.000 -29.677
Traceless
 xyz
x -3.171 4.159 0.000
y 4.159 1.262 0.000
z 0.000 0.000 1.909
Polar
3z2-r23.819
x2-y2-2.956
xy4.159
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.523 0.797 0.000
y 0.797 5.255 0.000
z 0.000 0.000 3.031


<r2> (average value of r2) Å2
<r2> 106.272
(<r2>)1/2 10.309