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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G
 hartrees
Energy at 0K-610.333041
Energy at 298.15K-610.336318
HF Energy-610.333041
Nuclear repulsion energy140.737016
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 mPW1PW91/3-21G
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 3240 3093 0.39      
2 A 3144 3001 2.37      
3 A 3006 2870 59.52      
4 A 1767 1687 91.07      
5 A 1494 1426 18.79      
6 A 1445 1380 3.23      
7 A 1278 1220 11.00      
8 A 1205 1150 6.42      
9 A 1049 1001 26.15      
10 A 1022 975 14.69      
11 A 812 775 8.89      
12 A 684 653 26.13      
13 A 451 431 10.93      
14 A 292 278 10.07      
15 A 71 68 11.57      

Unscaled Zero Point Vibrational Energy (zpe) 10479.3 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 10003.5 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 mPW1PW91/3-21G
ABC
0.85827 0.09025 0.08605

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.758 0.113
C2 1.168 -0.246 0.296
Cl3 -1.547 -0.201 -0.085
O4 2.245 -0.167 -0.280
H5 -0.084 1.376 1.001
H6 0.197 1.358 -0.782
H7 0.917 -1.050 1.005

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51171.87592.41141.09121.08692.1941
C21.51172.74191.22372.16722.16291.1012
Cl31.87592.74193.79722.41032.44152.8252
O42.41141.22373.79723.07352.60232.0478
H51.09122.16722.41033.07351.80532.6252
H61.08692.16292.44152.60231.80533.0844
H72.19411.10122.82522.04782.62523.0844

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.315 C1 C2 H7 113.290
C2 C1 Cl3 107.586 C2 C1 H5 111.721
C2 C1 H6 111.631 Cl3 C1 H5 105.580
Cl3 C1 H6 108.008 O4 C2 H7 123.393
H5 C1 H6 111.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.705      
2 C 0.273      
3 Cl -0.007      
4 O -0.400      
5 H 0.309      
6 H 0.311      
7 H 0.218      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.147 1.213 1.262 1.756
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.080 0.154 1.625
y 0.154 -28.395 -0.132
z 1.625 -0.132 -29.342
Traceless
 xyz
x -10.212 0.154 1.625
y 0.154 5.816 -0.132
z 1.625 -0.132 4.396
Polar
3z2-r28.791
x2-y2-10.685
xy0.154
xz1.625
yz-0.132


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.316 0.664 -0.256
y 0.664 3.607 -0.239
z -0.256 -0.239 3.020


<r2> (average value of r2) Å2
<r2> 123.791
(<r2>)1/2 11.126

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-610.332599
Energy at 298.15K-610.336050
HF Energy-610.332599
Nuclear repulsion energy144.859809
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 mPW1PW91/3-21G
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' 3122 2980 6.90      
2 A' 2947 2813 77.39      
3 A' 1789 1707 73.49      
4 A' 1482 1414 39.49      
5 A' 1436 1371 11.99      
6 A' 1302 1243 16.11      
7 A' 938 895 6.58      
8 A' 765 730 4.68      
9 A' 610 583 41.17      
10 A' 216 206 2.01      
11 A" 3184 3040 0.14      
12 A" 1237 1181 2.08      
13 A" 1038 991 0.66      
14 A" 720 687 8.29      
15 A" 174 166 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 10479.9 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 10004.2 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 mPW1PW91/3-21G
ABC
0.47475 0.12705 0.10218

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.972 0.000
C2 1.362 0.328 0.000
Cl3 -1.345 -0.301 0.000
O4 1.599 -0.869 0.000
H5 -0.133 1.588 0.893
H6 -0.133 1.588 -0.893
H7 2.161 1.093 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50741.85222.43931.09261.09262.1641
C21.50742.77951.21992.14972.14971.1060
Cl31.85222.77952.99882.41562.41563.7728
O42.43931.21992.99883.13613.13612.0409
H51.09262.14972.41563.13611.78592.5104
H61.09262.14972.41563.13611.78592.5104
H72.16411.10603.77282.04092.51042.5104

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.536 C1 C2 H7 110.869
C2 C1 Cl3 111.234 C2 C1 H5 110.531
C2 C1 H6 110.531 Cl3 C1 H5 107.407
Cl3 C1 H6 107.407 O4 C2 H7 122.595
H5 C1 H6 109.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.728      
2 C 0.268      
3 Cl 0.024      
4 O -0.382      
5 H 0.306      
6 H 0.306      
7 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.995 3.754 0.000 3.884
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.847 3.181 0.000
y 3.181 -29.242 0.000
z 0.000 0.000 -29.434
Traceless
 xyz
x -3.509 3.181 0.000
y 3.181 1.898 0.000
z 0.000 0.000 1.611
Polar
3z2-r23.223
x2-y2-3.605
xy3.181
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.322 0.922 0.000
y 0.922 4.982 0.000
z 0.000 0.000 2.481


<r2> (average value of r2) Å2
<r2> 107.853
(<r2>)1/2 10.385