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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-613.049982
Energy at 298.15K-613.053137
HF Energy-613.049982
Nuclear repulsion energy142.111893
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/6-31G(2df,p)
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 3086 3054 0.64      
2 A 3000 2969 6.46      
3 A 2827 2798 71.17      
4 A 1782 1763 131.58      
5 A 1386 1371 10.67      
6 A 1359 1345 3.70      
7 A 1203 1191 15.58      
8 A 1134 1123 4.52      
9 A 1013 1003 37.27      
10 A 988 978 2.51      
11 A 781 773 24.86      
12 A 670 663 11.29      
13 A 443 439 7.78      
14 A 266 263 9.52      
15 A 54 53 11.43      

Unscaled Zero Point Vibrational Energy (zpe) 9996.1 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 9893.2 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 PBEPBE/6-31G(2df,p)
ABC
1.00663 0.08976 0.08555

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 0.677 0.134
C2 1.168 -0.323 0.200
Cl3 -1.551 -0.169 -0.079
O4 2.275 -0.070 -0.217
H5 -0.034 1.237 1.083
H6 0.171 1.380 -0.696
H7 0.903 -1.303 0.678

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52431.79592.40251.10311.09842.2351
C21.52432.73701.21042.15802.16781.1214
Cl31.79592.73703.83002.37222.39682.8069
O42.40251.21043.83002.95472.60062.0502
H51.10312.15802.37222.95471.79612.7370
H61.09842.16782.39682.60061.79613.1020
H72.23511.12142.80692.05022.73703.1020

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.505 C1 C2 H7 114.440
C2 C1 Cl3 110.779 C2 C1 H5 109.387
C2 C1 H6 110.432 Cl3 C1 H5 107.401
Cl3 C1 H6 109.437 O4 C2 H7 123.050
H5 C1 H6 109.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.283      
2 C 0.141      
3 Cl -0.142      
4 O -0.195      
5 H 0.186      
6 H 0.184      
7 H 0.110      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.516 0.707 0.904 1.258
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.477 -0.119 1.212
y -0.119 -28.117 0.074
z 1.212 0.074 -28.972
Traceless
 xyz
x -8.933 -0.119 1.212
y -0.119 5.107 0.074
z 1.212 0.074 3.825
Polar
3z2-r27.651
x2-y2-9.360
xy-0.119
xz1.212
yz0.074


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.311 0.325 -0.146
y 0.325 4.939 -0.237
z -0.146 -0.237 4.079


<r2> (average value of r2) Å2
<r2> 123.000
(<r2>)1/2 11.091

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-613.049437
Energy at 298.15K-613.052812
HF Energy-613.049437
Nuclear repulsion energy146.033212
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/6-31G(2df,p)
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' 2983 2952 14.53      
2 A' 2772 2743 110.27      
3 A' 1801 1783 120.18      
4 A' 1372 1358 26.48      
5 A' 1358 1344 9.68      
6 A' 1239 1227 19.25      
7 A' 909 899 5.46      
8 A' 752 744 8.92      
9 A' 622 615 40.04      
10 A' 200 198 2.26      
11 A" 3034 3003 0.26      
12 A" 1151 1139 1.43      
13 A" 989 979 1.14      
14 A" 650 644 1.97      
15 A" 184 182 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 10007.7 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 9904.6 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/6-31G(2df,p)
ABC
0.50300 0.12588 0.10263

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.922 0.000
C2 1.370 0.266 0.000
Cl3 -1.353 -0.232 0.000
O4 1.594 -0.920 0.000
H5 -0.082 1.573 0.888
H6 -0.082 1.573 -0.888
H7 2.194 1.034 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51941.77902.43671.10411.10412.1968
C21.51942.76871.20732.14642.14641.1264
Cl31.77902.76873.02672.37992.37993.7666
O42.43671.20733.02673.13303.13302.0446
H51.10412.14642.37993.13301.77652.5020
H61.10412.14642.37993.13301.77652.5020
H72.19681.12643.76662.04462.50202.5020

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.288 C1 C2 H7 111.394
C2 C1 Cl3 113.925 C2 C1 H5 108.766
C2 C1 H6 108.766 Cl3 C1 H5 109.019
Cl3 C1 H6 109.019 O4 C2 H7 122.318
H5 C1 H6 107.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.300      
2 C 0.132      
3 Cl -0.122      
4 O -0.170      
5 H 0.182      
6 H 0.182      
7 H 0.096      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.602 3.129 0.000 3.186
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.951 3.290 0.000
y 3.290 -29.066 0.000
z 0.000 0.000 -29.019
Traceless
 xyz
x -2.909 3.290 0.000
y 3.290 1.419 0.000
z 0.000 0.000 1.489
Polar
3z2-r22.979
x2-y2-2.885
xy3.290
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.694 0.535 0.000
y 0.535 5.817 0.000
z 0.000 0.000 3.817


<r2> (average value of r2) Å2
<r2> 107.120
(<r2>)1/2 10.350