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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: mPW1PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
1 2 no C1 1A

Conformer 1 (C1)

Jump to S1C2
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-1073.037972
Energy at 298.15K-1073.040481
HF Energy-1073.037972
Nuclear repulsion energy263.362153
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/cc-pVDZ
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' 3184 3051 0.87      
2 A' 2985 2861 45.00      
3 A' 1870 1792 174.64      
4 A' 1387 1329 3.98      
5 A' 1202 1152 8.70      
6 A' 1081 1036 25.35      
7 A' 791 758 26.24      
8 A' 443 425 4.42      
9 A' 321 308 24.16      
10 A' 256 246 2.30      
11 A" 1225 1174 22.15      
12 A" 1019 976 17.53      
13 A" 741 710 128.67      
14 A" 279 268 3.31      
15 A" 87 84 6.72      

Unscaled Zero Point Vibrational Energy (zpe) 8435.8 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8084.0 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/cc-pVDZ
ABC
0.10479 0.09531 0.05257

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.390 -0.018 0.000
C2 -0.171 1.396 0.000
H3 1.485 -0.005 0.000
Cl4 -0.171 -0.841 1.476
Cl5 -0.171 -0.841 -1.476
O6 0.538 2.362 0.000
H7 -1.285 1.441 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52151.09451.78051.78052.38502.2211
C21.52152.16902.68002.68001.19841.1143
H31.09452.16902.37032.37032.54973.1239
Cl41.78052.68002.37032.95163.59752.9367
Cl51.78052.68002.37032.95163.59752.9367
O62.38501.19842.54973.59753.59752.0421
H72.22111.11433.12392.93672.93672.0421

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.087 C1 C2 H7 113.950
C2 C1 H3 110.967 C2 C1 Cl4 108.257
C2 C1 Cl5 108.257 H3 C1 Cl4 108.707
H3 C1 Cl5 108.707 Cl4 C1 Cl5 111.964
O6 C2 H7 123.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.195      
2 C 0.242      
3 H 0.138      
4 Cl -0.029      
5 Cl -0.029      
6 O -0.173      
7 H 0.044      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.268 -0.611 0.000 0.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.333 -2.614 0.000
y -2.614 -47.601 0.000
z 0.000 0.000 -42.236
Traceless
 xyz
x 4.586 -2.614 0.000
y -2.614 -6.317 0.000
z 0.000 0.000 1.731
Polar
3z2-r23.461
x2-y27.268
xy-2.614
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.024 0.646 0.000
y 0.646 6.789 0.000
z 0.000 0.000 7.127


<r2> (average value of r2) Å2
<r2> 191.872
(<r2>)1/2 13.852

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-1073.035360
Energy at 298.15K 
HF Energy-1073.035360
Nuclear repulsion energy266.119833
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/cc-pVDZ
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 3129 2999 4.19 88.39 0.19 0.32
2 A 2968 2844 55.59 146.66 0.31 0.47
3 A 1885 1806 150.83 14.38 0.50 0.66
4 A 1384 1327 14.15 4.31 0.56 0.72
5 A 1258 1206 12.00 3.42 0.73 0.84
6 A 1202 1152 11.12 8.38 0.73 0.85
7 A 1040 996 12.20 1.55 0.59 0.74
8 A 942 903 8.42 5.77 0.64 0.78
9 A 823 789 85.60 5.46 0.71 0.83
10 A 655 628 39.69 8.95 0.09 0.17
11 A 619 593 34.57 6.53 0.44 0.61
12 A 345 331 1.58 3.12 0.24 0.38
13 A 276 265 3.35 5.95 0.65 0.79
14 A 219 210 2.57 1.56 0.70 0.82
15 A 94 90 9.07 2.06 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8419.6 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8068.5 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/cc-pVDZ
ABC
0.12466 0.08952 0.05523

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -0.024 0.518
C2 -0.701 -1.286 0.194
H3 0.230 0.063 1.605
Cl4 1.738 -0.245 -0.168
Cl5 -0.690 1.441 -0.057
O6 -1.781 -1.291 -0.317
H7 -0.161 -2.214 0.496

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52861.09841.79131.76072.41522.2055
C21.52862.16312.67642.73921.19481.1155
H31.09842.16312.34832.34723.09392.5630
Cl41.79132.67642.34832.95843.67392.8149
Cl51.76072.73922.34722.95842.95333.7349
O62.41521.19483.09393.67392.95332.0345
H72.20551.11552.56302.81493.73492.0345

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.499 C1 C2 H7 112.098
C2 C1 H3 109.763 C2 C1 Cl4 107.183
C2 C1 Cl5 112.569 H3 C1 Cl4 106.221
H3 C1 Cl5 108.116 Cl4 C1 Cl5 112.787
O6 C2 H7 123.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.222      
2 C 0.236      
3 H 0.147      
4 Cl -0.041      
5 Cl -0.008      
6 O -0.155      
7 H 0.043      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.126 -0.779 1.890 2.334
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.685 -2.020 -1.118
y -2.020 -41.243 -1.464
z -1.118 -1.464 -39.785
Traceless
 xyz
x -6.171 -2.020 -1.118
y -2.020 1.992 -1.464
z -1.118 -1.464 4.179
Polar
3z2-r28.357
x2-y2-5.442
xy-2.020
xz-1.118
yz-1.464


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.654 -0.758 0.167
y -0.758 6.663 -0.357
z 0.167 -0.357 4.296


<r2> (average value of r2) Å2
<r2> 184.994
(<r2>)1/2 13.601