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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: PBEPBE/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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-613.066566
Energy at 298.15K-613.069721
HF Energy-613.066566
Nuclear repulsion energy141.569784
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 PBEPBE/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 3079 3061 0.65      
2 A 2990 2973 6.84      
3 A 2815 2799 85.52      
4 A 1774 1763 139.47      
5 A 1359 1351 12.82      
6 A 1336 1328 3.74      
7 A 1190 1183 16.49      
8 A 1125 1118 5.20      
9 A 1015 1009 37.39      
10 A 977 972 2.28      
11 A 776 771 27.68      
12 A 663 659 11.96      
13 A 442 440 7.62      
14 A 265 263 9.95      
15 A 58 58 10.67      

Unscaled Zero Point Vibrational Energy (zpe) 9931.6 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9874.0 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 PBEPBE/cc-pVDZ
ABC
1.01689 0.08881 0.08470

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 0.668 0.135
C2 1.173 -0.330 0.193
Cl3 -1.561 -0.165 -0.078
O4 2.287 -0.064 -0.213
H5 -0.021 1.225 1.096
H6 0.179 1.386 -0.692
H7 0.907 -1.325 0.657

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52291.80322.40351.11091.10622.2420
C21.52292.75191.21492.15792.17121.1299
Cl31.80322.75193.85122.38362.41062.8247
O42.40351.21493.85122.94892.60252.0615
H51.11092.15792.38362.94891.80582.7489
H61.10622.17122.41062.60251.80583.1147
H72.24201.12992.82472.06152.74893.1147

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.378 C1 C2 H7 114.565
C2 C1 Cl3 111.383 C2 C1 H5 109.029
C2 C1 H6 110.346 Cl3 C1 H5 107.367
Cl3 C1 H6 109.566 O4 C2 H7 123.049
H5 C1 H6 109.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.105      
2 C 0.141      
3 Cl -0.108      
4 O -0.149      
5 H 0.110      
6 H 0.097      
7 H 0.014      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.518 0.667 0.872 1.214
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.445 -0.066 1.138
y -0.066 -28.373 0.124
z 1.138 0.124 -29.109
Traceless
 xyz
x -8.704 -0.066 1.138
y -0.066 4.904 0.124
z 1.138 0.124 3.800
Polar
3z2-r27.600
x2-y2-9.072
xy-0.066
xz1.138
yz0.124


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.992 0.439 -0.142
y 0.439 4.693 -0.297
z -0.142 -0.297 3.554


<r2> (average value of r2) Å2
<r2> 124.037
(<r2>)1/2 11.137

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-613.065673
Energy at 298.15K-613.069044
HF Energy-613.065673
Nuclear repulsion energy145.480458
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 PBEPBE/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' 2976 2959 15.92      
2 A' 2757 2741 125.59      
3 A' 1797 1787 141.37      
4 A' 1348 1340 28.85      
5 A' 1339 1331 9.16      
6 A' 1232 1225 19.82      
7 A' 910 905 4.90      
8 A' 751 747 9.46      
9 A' 619 615 41.56      
10 A' 197 196 2.04      
11 A" 3029 3012 0.47      
12 A" 1142 1135 1.72      
13 A" 981 975 1.46      
14 A" 646 643 2.25      
15 A" 186 185 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 9954.5 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 9896.8 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 PBEPBE/cc-pVDZ
ABC
0.50116 0.12466 0.10177

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.922 0.000
C2 1.373 0.272 0.000
Cl3 -1.360 -0.237 0.000
O4 1.606 -0.917 0.000
H5 -0.083 1.578 0.893
H6 -0.083 1.578 -0.893
H7 2.197 1.052 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51881.78672.44131.11151.11152.2004
C21.51882.77941.21112.15022.15021.1350
Cl31.78672.77943.04292.39222.39223.7829
O42.44131.21113.04293.14243.14242.0557
H51.11152.15022.39223.14241.78672.5041
H61.11152.15022.39223.14241.78672.5041
H72.20041.13503.78292.05572.50412.5041

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.463 C1 C2 H7 111.198
C2 C1 Cl3 114.220 C2 C1 H5 108.674
C2 C1 H6 108.674 Cl3 C1 H5 109.027
Cl3 C1 H6 109.027 O4 C2 H7 122.339
H5 C1 H6 106.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.125      
2 C 0.137      
3 Cl -0.084      
4 O -0.132      
5 H 0.101      
6 H 0.101      
7 H 0.002      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.484 3.031 0.000 3.070
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.179 3.151 0.000
y 3.151 -29.207 0.000
z 0.000 0.000 -29.141
Traceless
 xyz
x -3.005 3.151 0.000
y 3.151 1.453 0.000
z 0.000 0.000 1.552
Polar
3z2-r23.104
x2-y2-2.972
xy3.151
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.328 0.691 0.000
y 0.691 5.661 0.000
z 0.000 0.000 3.263


<r2> (average value of r2) Å2
<r2> 107.968
(<r2>)1/2 10.391