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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

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 bisecting, trans 1A
1 2 no CS eclipsed, cis 1A'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-613.418018
Energy at 298.15K-613.421283
HF Energy-613.418018
Nuclear repulsion energy142.934948
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 3186 3053 0.33      
2 A 3097 2968 7.24      
3 A 2953 2830 68.74      
4 A 1866 1788 165.11      
5 A 1422 1362 13.94      
6 A 1394 1336 5.68      
7 A 1249 1197 16.95      
8 A 1179 1129 5.63      
9 A 1062 1018 34.07      
10 A 1024 982 3.00      
11 A 822 788 28.10      
12 A 700 671 12.26      
13 A 462 443 9.60      
14 A 279 267 10.89      
15 A 62 60 13.27      

Unscaled Zero Point Vibrational Energy (zpe) 10378.1 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9945.3 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
1.02423 0.09069 0.08649

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 0.021 0.667 0.136
C2 1.163 -0.324 0.197
Cl3 -1.544 -0.166 -0.078
O4 2.261 -0.066 -0.216
H5 -0.026 1.222 1.085
H6 0.177 1.373 -0.688
H7 0.911 -1.303 0.671

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51301.78612.38251.10031.09612.2273
C21.51302.72571.20112.14262.15321.1166
Cl31.78612.72573.80882.36302.38752.8083
O42.38251.20113.80882.92902.57632.0345
H51.10032.14262.36302.92901.79102.7248
H61.09612.15322.38752.57631.79103.0903
H72.22731.11662.80832.03452.72483.0903

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.342 C1 C2 H7 114.939
C2 C1 Cl3 111.153 C2 C1 H5 109.123
C2 C1 H6 110.208 Cl3 C1 H5 107.516
Cl3 C1 H6 109.524 O4 C2 H7 122.710
H5 C1 H6 109.258
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 -0.123      
2 C 0.168      
3 Cl -0.119      
4 O -0.190      
5 H 0.121      
6 H 0.111      
7 H 0.032      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.624 0.648 0.971 1.324
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.959 -0.127 1.276
y -0.127 -28.103 0.054
z 1.276 0.054 -28.934
Traceless
 xyz
x -9.440 -0.127 1.276
y -0.127 5.344 0.054
z 1.276 0.054 4.096
Polar
3z2-r28.193
x2-y2-9.856
xy-0.127
xz1.276
yz0.054


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.601 0.503 -0.150
y 0.503 4.433 -0.254
z -0.150 -0.254 3.447


<r2> (average value of r2) Å2
<r2> 121.984
(<r2>)1/2 11.045

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-613.416912
Energy at 298.15K-613.420378
HF Energy-613.416912
Nuclear repulsion energy146.914261
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' 3082 2953 16.01      
2 A' 2903 2782 103.88      
3 A' 1886 1807 156.12      
4 A' 1411 1352 29.78      
5 A' 1397 1339 11.81      
6 A' 1298 1244 17.73      
7 A' 958 918 5.16      
8 A' 786 753 8.61      
9 A' 645 618 45.21      
10 A' 209 200 2.56      
11 A" 3140 3009 0.31      
12 A" 1198 1148 1.43      
13 A" 1031 988 1.44      
14 A" 683 654 2.17      
15 A" 183 175 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 10404.4 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9970.5 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
0.50898 0.12749 0.10395

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 0.000 0.917 0.000
C2 1.362 0.268 0.000
Cl3 -1.345 -0.235 0.000
O4 1.583 -0.909 0.000
H5 -0.084 1.565 0.887
H6 -0.084 1.565 -0.887
H7 2.186 1.028 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50911.77122.41731.10091.10092.1891
C21.50912.75351.19782.13492.13491.1207
Cl31.77122.75353.00472.36992.36993.7502
O42.41731.19783.00473.11203.11202.0284
H51.10092.13492.36993.11201.77312.4954
H61.10092.13492.36993.11201.77312.4954
H72.18911.12073.75022.02842.49542.4954

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.123 C1 C2 H7 111.851
C2 C1 Cl3 113.916 C2 C1 H5 108.753
C2 C1 H6 108.753 Cl3 C1 H5 108.968
Cl3 C1 H6 108.968 O4 C2 H7 122.026
H5 C1 H6 107.277
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 -0.143      
2 C 0.163      
3 Cl -0.092      
4 O -0.172      
5 H 0.112      
6 H 0.112      
7 H 0.020      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.568 3.273 0.000 3.322
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.007 3.464 0.000
y 3.464 -29.127 0.000
z 0.000 0.000 -28.991
Traceless
 xyz
x -2.948 3.464 0.000
y 3.464 1.372 0.000
z 0.000 0.000 1.576
Polar
3z2-r23.152
x2-y2-2.880
xy3.464
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.888 0.678 0.000
y 0.678 5.420 0.000
z 0.000 0.000 3.166


<r2> (average value of r2) Å2
<r2> 106.052
(<r2>)1/2 10.298