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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: PBEPBE/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 PBEPBE/6-311G**
 hartrees
Energy at 0K-613.107507
Energy at 298.15K-613.110660
HF Energy-613.107507
Nuclear repulsion energy141.759443
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 PBEPBE/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 3081 3052 0.97      
2 A 2999 2971 8.58      
3 A 2821 2795 83.69      
4 A 1768 1752 147.23      
5 A 1385 1372 13.09      
6 A 1356 1344 5.46      
7 A 1222 1211 20.92      
8 A 1145 1135 5.17      
9 A 1007 998 41.04      
10 A 996 987 4.58      
11 A 771 764 29.85      
12 A 664 658 14.74      
13 A 443 439 8.40      
14 A 265 262 10.32      
15 A 52 52 13.78      

Unscaled Zero Point Vibrational Energy (zpe) 9987.0 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9896.1 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 PBEPBE/6-311G**
ABC
1.04717 0.08857 0.08440

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.661 0.129
C2 1.174 -0.340 0.174
Cl3 -1.566 -0.161 -0.072
O4 2.291 -0.054 -0.196
H5 -0.006 1.211 1.083
H6 0.175 1.370 -0.695
H7 0.912 -1.345 0.593

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52321.80322.39611.10151.09682.2412
C21.52322.75681.20982.15022.16231.1204
Cl31.80322.75683.85972.37632.39972.8259
O42.39611.20983.85972.91692.59882.0465
H51.10152.15022.37632.91691.79422.7591
H61.09682.16232.39972.59881.79423.0940
H72.24121.12042.82592.04652.75913.0940

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.079 C1 C2 H7 115.095
C2 C1 Cl3 111.673 C2 C1 H5 108.955
C2 C1 H6 110.177 Cl3 C1 H5 107.313
Cl3 C1 H6 109.250 O4 C2 H7 122.812
H5 C1 H6 109.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.367      
2 C 0.160      
3 Cl -0.080      
4 O -0.229      
5 H 0.204      
6 H 0.203      
7 H 0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.450 0.614 0.880 1.163
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.782 -0.224 1.142
y -0.224 -28.808 0.066
z 1.142 0.066 -29.676
Traceless
 xyz
x -9.540 -0.224 1.142
y -0.224 5.421 0.066
z 1.142 0.066 4.120
Polar
3z2-r28.240
x2-y2-9.974
xy-0.224
xz1.142
yz0.066


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.399 0.544 -0.106
y 0.544 4.802 -0.249
z -0.106 -0.249 3.567


<r2> (average value of r2) Å2
<r2> 124.646
(<r2>)1/2 11.164

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-613.106526
Energy at 298.15K-613.109900
HF Energy-613.106526
Nuclear repulsion energy145.666891
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 PBEPBE/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' 2982 2955 18.69      
2 A' 2763 2738 124.33      
3 A' 1791 1775 146.48      
4 A' 1373 1360 28.21      
5 A' 1352 1339 10.21      
6 A' 1255 1243 26.86      
7 A' 905 897 4.90      
8 A' 749 742 9.20      
9 A' 616 610 45.78      
10 A' 199 198 2.05      
11 A" 3030 3002 0.90      
12 A" 1162 1151 3.91      
13 A" 995 986 1.74      
14 A" 652 647 3.32      
15 A" 180 178 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 10000.9 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9909.9 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 PBEPBE/6-311G**
ABC
0.50674 0.12413 0.10162

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.918 0.000
C2 1.374 0.271 0.000
Cl3 -1.363 -0.236 0.000
O4 1.612 -0.912 0.000
H5 -0.084 1.565 0.888
H6 -0.084 1.565 -0.888
H7 2.191 1.045 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51871.78552.43861.10241.10242.1944
C21.51872.78301.20612.14232.14231.1255
Cl31.78552.78303.05082.38112.38113.7771
O42.43861.20613.05083.13063.13062.0403
H51.10242.14232.38113.13061.77662.4964
H61.10242.14232.38113.13061.77662.4964
H72.19441.12553.77712.04032.49642.4964

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.631 C1 C2 H7 111.302
C2 C1 Cl3 114.520 C2 C1 H5 108.594
C2 C1 H6 108.594 Cl3 C1 H5 108.767
Cl3 C1 H6 108.767 O4 C2 H7 122.067
H5 C1 H6 107.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.364      
2 C 0.154      
3 Cl -0.056      
4 O -0.211      
5 H 0.195      
6 H 0.195      
7 H 0.087      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.615 3.264 0.000 3.322
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.819 3.395 0.000
y 3.395 -29.860 0.000
z 0.000 0.000 -29.727
Traceless
 xyz
x -3.026 3.395 0.000
y 3.395 1.413 0.000
z 0.000 0.000 1.612
Polar
3z2-r23.225
x2-y2-2.959
xy3.395
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.591 0.794 0.000
y 0.794 5.831 0.000
z 0.000 0.000 3.317


<r2> (average value of r2) Å2
<r2> 108.400
(<r2>)1/2 10.412