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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: PBEPBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-606.030833
Energy at 298.15K-606.033837
HF Energy-606.030833
Nuclear repulsion energy138.267668
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/STO-3G
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 3386 3094 0.69      
2 A 3252 2971 1.03      
3 A 3100 2833 30.87      
4 A 1780 1626 24.91      
5 A 1549 1415 3.87      
6 A 1422 1299 7.42      
7 A 1297 1185 8.23      
8 A 1190 1087 4.91      
9 A 1024 935 16.53      
10 A 967 883 5.21      
11 A 851 777 15.84      
12 A 735 671 6.60      
13 A 440 402 4.40      
14 A 256 234 7.73      
15 A 66 61 5.43      

Unscaled Zero Point Vibrational Energy (zpe) 10657.4 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 9736.6 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 PBEPBE/STO-3G
ABC
0.82193 0.08681 0.08330

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 0.751 0.121
C2 1.211 -0.236 0.330
Cl3 -1.565 -0.211 -0.092
O4 2.290 -0.158 -0.312
H5 -0.138 1.396 1.019
H6 0.146 1.383 -0.781
H7 0.994 -1.024 1.118

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.57491.85032.49981.11431.11162.2642
C21.57492.80731.25832.22662.23431.1343
Cl31.85032.80733.86112.41902.43782.9448
O42.49981.25833.86113.17482.68132.1150
H51.11432.22662.41903.17481.82322.6728
H61.11162.23432.43782.68131.82323.1809
H72.26421.13432.94482.11502.67283.1809

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.462 C1 C2 H7 112.371
C2 C1 Cl3 109.834 C2 C1 H5 110.611
C2 C1 H6 111.373 Cl3 C1 H5 106.720
Cl3 C1 H6 108.183 O4 C2 H7 124.166
H5 C1 H6 109.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.131      
2 C 0.083      
3 Cl -0.145      
4 O -0.128      
5 H 0.119      
6 H 0.120      
7 H 0.081      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.673 1.034 0.904 1.530
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.746 -0.208 1.022
y -0.208 -26.282 -0.049
z 1.022 -0.049 -26.989
Traceless
 xyz
x -7.110 -0.208 1.022
y -0.208 4.085 -0.049
z 1.022 -0.049 3.026
Polar
3z2-r26.051
x2-y2-7.464
xy-0.208
xz1.022
yz-0.049


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.048 0.411 -0.220
y 0.411 1.944 -0.144
z -0.220 -0.144 1.672


<r2> (average value of r2) Å2
<r2> 125.649
(<r2>)1/2 11.209

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-606.029551
Energy at 298.15K-606.032624
HF Energy-606.029551
Nuclear repulsion energy141.866141
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/STO-3G
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' 3241 2961 2.44      
2 A' 3060 2796 34.45      
3 A' 1805 1649 31.41      
4 A' 1546 1412 11.12      
5 A' 1414 1292 23.12      
6 A' 1319 1205 3.02      
7 A' 948 866 6.05      
8 A' 780 713 9.84      
9 A' 626 572 21.14      
10 A' 176 161 0.40      
11 A" 3357 3067 0.41      
12 A" 1197 1094 0.00      
13 A" 982 897 0.08      
14 A" 698 638 4.77      
15 A" 125 115 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10636.8 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 9717.8 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/STO-3G
ABC
0.46273 0.12053 0.09745

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.973 0.000
C2 1.414 0.275 0.000
Cl3 -1.382 -0.240 0.000
O4 1.622 -0.963 0.000
H5 -0.105 1.615 0.905
H6 -0.105 1.615 -0.905
H7 2.239 1.058 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.57721.83882.52551.11451.11452.2405
C21.57722.84281.25482.21842.21841.1372
Cl31.83882.84283.08922.42712.42713.8461
O42.52551.25483.08923.23163.23162.1125
H51.11452.21842.42713.23161.81062.5733
H61.11452.21842.42713.23161.81062.5733
H72.24051.13723.84612.11252.57332.5733

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 125.816 C1 C2 H7 110.207
C2 C1 Cl3 112.425 C2 C1 H5 109.819
C2 C1 H6 109.819 Cl3 C1 H5 108.018
Cl3 C1 H6 108.018 O4 C2 H7 123.977
H5 C1 H6 108.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.133      
2 C 0.084      
3 Cl -0.140      
4 O -0.122      
5 H 0.118      
6 H 0.118      
7 H 0.074      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.346 2.667 0.000 2.987
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.799 1.739 0.000
y 1.739 -26.861 0.000
z 0.000 0.000 -27.007
Traceless
 xyz
x -2.866 1.739 0.000
y 1.739 1.542 0.000
z 0.000 0.000 1.323
Polar
3z2-r22.647
x2-y2-2.938
xy1.739
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.239 0.489 0.000
y 0.489 3.013 0.000
z 0.000 0.000 1.224


<r2> (average value of r2) Å2
<r2> 110.450
(<r2>)1/2 10.510