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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-1072.992946
Energy at 298.15K-1072.995448
HF Energy-1072.992946
Nuclear repulsion energy263.486324
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 mPW1PW91/6-31+G**
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' 3198 3044 1.21      
2 A' 3021 2875 35.20      
3 A' 1861 1771 190.47      
4 A' 1405 1337 2.46      
5 A' 1229 1170 8.05      
6 A' 1079 1027 26.26      
7 A' 797 759 23.83      
8 A' 444 423 4.51      
9 A' 325 309 25.73      
10 A' 258 246 2.79      
11 A" 1264 1203 22.42      
12 A" 1025 976 24.75      
13 A" 744 708 128.38      
14 A" 274 260 3.95      
15 A" 84 80 9.30      

Unscaled Zero Point Vibrational Energy (zpe) 8503.4 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8093.5 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 mPW1PW91/6-31+G**
ABC
0.10477 0.09545 0.05259

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.385 -0.022 0.000
C2 -0.172 1.395 0.000
H3 1.473 -0.008 0.000
Cl4 -0.172 -0.840 1.476
Cl5 -0.172 -0.840 -1.476
O6 0.545 2.360 0.000
H7 -1.275 1.458 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52241.08791.77741.77742.38702.2239
C21.52242.16172.67862.67861.20181.1051
H31.08792.16172.36172.36172.54323.1144
Cl41.77742.67862.36172.95243.59612.9455
Cl51.77742.67862.36172.95243.59612.9455
O62.38701.20182.54323.59613.59612.0310
H72.22391.10513.11442.94552.94552.0310

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.947 C1 C2 H7 114.717
C2 C1 H3 110.724 C2 C1 Cl4 108.285
C2 C1 Cl5 108.285 H3 C1 Cl4 108.624
H3 C1 Cl5 108.624 Cl4 C1 Cl5 112.311
O6 C2 H7 123.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.313      
2 C 0.106      
3 H 0.285      
4 Cl 0.032      
5 Cl 0.032      
6 O -0.314      
7 H 0.173      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.386 -0.838 0.000 0.923
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.961 -3.259 0.000
y -3.259 -49.166 0.000
z 0.000 0.000 -43.015
Traceless
 xyz
x 5.130 -3.259 0.000
y -3.259 -7.178 0.000
z 0.000 0.000 2.048
Polar
3z2-r24.096
x2-y28.205
xy-3.259
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.080 0.739 0.000
y 0.739 8.037 0.000
z 0.000 0.000 8.052


<r2> (average value of r2) Å2
<r2> 192.404
(<r2>)1/2 13.871

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-1072.989787
Energy at 298.15K 
HF Energy-1072.989787
Nuclear repulsion energy266.027084
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 mPW1PW91/6-31+G**
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 3136 2985 5.30 87.48 0.18 0.30
2 A 3000 2856 44.63 136.41 0.32 0.48
3 A 1876 1785 157.59 20.09 0.38 0.55
4 A 1403 1336 13.30 3.16 0.53 0.69
5 A 1277 1215 13.84 3.83 0.73 0.84
6 A 1238 1178 10.74 7.74 0.74 0.85
7 A 1044 993 14.72 2.14 0.49 0.66
8 A 948 902 9.63 5.70 0.56 0.72
9 A 825 785 87.64 7.03 0.65 0.78
10 A 657 626 41.42 10.00 0.10 0.18
11 A 611 582 29.95 6.29 0.47 0.64
12 A 348 331 1.44 3.83 0.19 0.31
13 A 278 264 3.83 4.42 0.68 0.81
14 A 217 206 3.17 1.32 0.69 0.82
15 A 83 79 12.15 1.90 0.73 0.85

Unscaled Zero Point Vibrational Energy (zpe) 8470.1 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8061.9 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 mPW1PW91/6-31+G**
ABC
0.12498 0.08912 0.05491

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.097 -0.027 0.505
C2 -0.718 -1.279 0.174
H3 0.214 0.044 1.589
Cl4 1.739 -0.268 -0.161
Cl5 -0.665 1.453 -0.058
O6 -1.820 -1.266 -0.296
H7 -0.186 -2.215 0.430

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52971.09231.78791.75742.41922.2068
C21.52972.14942.67762.74151.19811.1064
H31.09232.14942.34192.33843.06692.5698
Cl41.78792.67762.34192.95823.69882.8009
Cl51.75742.74152.33842.95822.96343.7303
O62.41921.19813.06693.69882.96342.0237
H72.20681.10642.56982.80093.73032.0237

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.515 C1 C2 H7 112.690
C2 C1 H3 108.981 C2 C1 Cl4 107.370
C2 C1 Cl5 112.847 H3 C1 Cl4 106.277
H3 C1 Cl5 108.004 Cl4 C1 Cl5 113.106
O6 C2 H7 122.788
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.319      
2 C 0.086      
3 H 0.278      
4 Cl 0.030      
5 Cl 0.056      
6 O -0.300      
7 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.366 -0.834 1.984 2.549
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.397 -2.231 -1.233
y -2.231 -41.690 -1.523
z -1.233 -1.523 -40.402
Traceless
 xyz
x -7.351 -2.231 -1.233
y -2.231 2.709 -1.523
z -1.233 -1.523 4.642
Polar
3z2-r29.284
x2-y2-6.707
xy-2.231
xz-1.233
yz-1.523


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.815 -0.618 0.232
y -0.618 7.647 -0.235
z 0.232 -0.235 5.394


<r2> (average value of r2) Å2
<r2> 186.081
(<r2>)1/2 13.641