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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*
 hartrees
Energy at 0K-613.449992
Energy at 298.15K-613.453254
HF Energy-613.449992
Nuclear repulsion energy143.156852
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 mPW1PW91/6-311G*
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 3185 3039 1.55      
2 A 3103 2961 10.99      
3 A 2964 2829 75.95      
4 A 1864 1779 174.34      
5 A 1461 1394 13.36      
6 A 1428 1363 8.65      
7 A 1296 1237 22.63      
8 A 1212 1157 5.48      
9 A 1059 1010 36.88      
10 A 1047 999 4.82      
11 A 822 785 29.94      
12 A 705 673 14.10      
13 A 464 443 10.38      
14 A 281 268 10.97      
15 A 55 52 16.11      

Unscaled Zero Point Vibrational Energy (zpe) 10472.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9994.7 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 mPW1PW91/6-311G*
ABC
1.04985 0.09053 0.08628

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.022 0.661 0.131
C2 1.164 -0.331 0.182
Cl3 -1.547 -0.163 -0.074
O4 2.264 -0.058 -0.203
H5 -0.016 1.215 1.071
H6 0.171 1.358 -0.690
H7 0.921 -1.318 0.622

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51301.78452.37721.09161.08732.2281
C21.51302.72881.19622.13782.14461.1077
Cl31.78452.72883.81452.35632.37622.8130
O42.37721.19623.81452.90502.57342.0170
H51.09162.13782.35632.90501.77612.7375
H61.08732.14462.37622.57341.77613.0734
H72.22811.10772.81302.01702.73753.0734

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.236 C1 C2 H7 115.596
C2 C1 Cl3 111.431 C2 C1 H5 109.261
C2 C1 H6 110.055 Cl3 C1 H5 107.570
Cl3 C1 H6 109.257 O4 C2 H7 122.154
H5 C1 H6 109.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.590      
2 C 0.138      
3 Cl -0.068      
4 O -0.270      
5 H 0.294      
6 H 0.297      
7 H 0.199      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.581 0.606 0.976 1.287
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.077 -0.249 1.291
y -0.249 -28.470 0.009
z 1.291 0.009 -29.422
Traceless
 xyz
x -10.131 -0.249 1.291
y -0.249 5.779 0.009
z 1.291 0.009 4.352
Polar
3z2-r28.703
x2-y2-10.607
xy-0.249
xz1.291
yz0.009


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.880 0.602 -0.126
y 0.602 4.473 -0.217
z -0.126 -0.217 3.417


<r2> (average value of r2) Å2
<r2> 122.438
(<r2>)1/2 11.065

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-613.448695
Energy at 298.15K-613.452158
HF Energy-613.448695
Nuclear repulsion energy147.099083
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 mPW1PW91/6-311G*
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' 3085 2945 21.84      
2 A' 2910 2777 114.92      
3 A' 1884 1799 160.76      
4 A' 1453 1387 27.59      
5 A' 1421 1356 15.73      
6 A' 1334 1274 25.88      
7 A' 956 912 4.68      
8 A' 786 750 8.34      
9 A' 645 615 48.51      
10 A' 211 201 2.58      
11 A" 3135 2992 1.94      
12 A" 1230 1173 3.62      
13 A" 1049 1001 2.10      
14 A" 692 660 3.02      
15 A" 176 168 0.90      

Unscaled Zero Point Vibrational Energy (zpe) 10482.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 10004.8 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 mPW1PW91/6-311G*
ABC
0.51479 0.12690 0.10376

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.913 0.000
C2 1.363 0.265 0.000
Cl3 -1.348 -0.232 0.000
O4 1.590 -0.906 0.000
H5 -0.084 1.555 0.880
H6 -0.084 1.555 -0.880
H7 2.183 1.016 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50911.76892.41631.09251.09252.1854
C21.50912.75561.19272.12872.12871.1123
Cl31.76892.75563.01422.35982.35983.7449
O42.41631.19273.01423.10393.10392.0112
H51.09252.12872.35983.10391.76002.4905
H61.09252.12872.35983.10391.76002.4905
H72.18541.11233.74492.01122.49052.4905

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.450 C1 C2 H7 112.073
C2 C1 Cl3 114.185 C2 C1 H5 108.760
C2 C1 H6 108.760 Cl3 C1 H5 108.804
Cl3 C1 H6 108.804 O4 C2 H7 121.477
H5 C1 H6 107.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.592      
2 C 0.138      
3 Cl -0.042      
4 O -0.252      
5 H 0.287      
6 H 0.287      
7 H 0.175      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.665 3.460 0.000 3.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.563 3.681 0.000
y 3.681 -29.702 0.000
z 0.000 0.000 -29.494
Traceless
 xyz
x -2.965 3.681 0.000
y 3.681 1.327 0.000
z 0.000 0.000 1.638
Polar
3z2-r23.276
x2-y2-2.861
xy3.681
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.038 0.764 0.000
y 0.764 5.524 0.000
z 0.000 0.000 3.163


<r2> (average value of r2) Å2
<r2> 106.462
(<r2>)1/2 10.318