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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: PBEPBE/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-613.132649
Energy at 298.15K-613.135795
HF Energy-613.132649
Nuclear repulsion energy142.161096
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-pVTZ
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 3071 3050 0.67      
2 A 2992 2972 7.95      
3 A 2821 2801 73.88      
4 A 1760 1748 147.65      
5 A 1384 1374 12.92      
6 A 1351 1342 2.93      
7 A 1206 1198 14.90      
8 A 1141 1133 3.83      
9 A 1009 1002 41.79      
10 A 988 981 2.23      
11 A 773 767 26.25      
12 A 665 661 10.90      
13 A 445 442 8.06      
14 A 264 262 10.39      
15 A 46 46 13.55      

Unscaled Zero Point Vibrational Energy (zpe) 9957.9 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9889.2 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-pVTZ
ABC
1.04489 0.08932 0.08502

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.025 0.666 0.124
C2 1.166 -0.335 0.174
Cl3 -1.558 -0.163 -0.071
O4 2.285 -0.059 -0.192
H5 -0.008 1.221 1.074
H6 0.170 1.371 -0.701
H7 0.896 -1.339 0.586

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51881.79712.39481.09991.09522.2345
C21.51882.73971.20972.14672.16051.1184
Cl31.79712.73973.84602.37212.39452.7992
O42.39481.20973.84602.91522.60332.0433
H51.09992.14672.37212.91521.79042.7579
H61.09522.16052.39452.60331.79043.0869
H72.23451.11842.79922.04332.75793.0869

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.319 C1 C2 H7 114.995
C2 C1 Cl3 111.147 C2 C1 H5 109.072
C2 C1 H6 110.435 Cl3 C1 H5 107.476
Cl3 C1 H6 109.352 O4 C2 H7 122.680
H5 C1 H6 109.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 C 0.131      
3 Cl -0.140      
4 O -0.200      
5 H 0.129      
6 H 0.128      
7 H 0.048      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.723 0.618 0.844 1.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.471 -0.235 1.165
y -0.235 -28.566 0.073
z 1.165 0.073 -29.382
Traceless
 xyz
x -9.497 -0.235 1.165
y -0.235 5.360 0.073
z 1.165 0.073 4.137
Polar
3z2-r28.273
x2-y2-9.905
xy-0.235
xz1.165
yz0.073


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.821 0.407 -0.129
y 0.407 5.394 -0.240
z -0.129 -0.240 4.260


<r2> (average value of r2) Å2
<r2> 123.703
(<r2>)1/2 11.122

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-613.131350
Energy at 298.15K-613.134724
HF Energy-613.131350
Nuclear repulsion energy146.011781
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-pVTZ
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' 2975 2955 19.05      
2 A' 2761 2742 118.17      
3 A' 1781 1769 139.65      
4 A' 1371 1361 30.38      
5 A' 1352 1343 9.88      
6 A' 1240 1231 17.90      
7 A' 907 901 5.91      
8 A' 747 742 8.63      
9 A' 617 613 42.32      
10 A' 197 196 2.48      
11 A" 3019 2998 0.35      
12 A" 1155 1147 1.84      
13 A" 987 980 0.58      
14 A" 649 645 2.12      
15 A" 182 181 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 9970.2 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9901.4 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-pVTZ
ABC
0.50812 0.12493 0.10220

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.916 0.000
C2 1.369 0.270 0.000
Cl3 -1.358 -0.234 0.000
O4 1.606 -0.913 0.000
H5 -0.081 1.564 0.886
H6 -0.081 1.564 -0.886
H7 2.188 1.039 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51381.77972.43381.10101.10102.1918
C21.51382.77381.20622.13632.13631.1237
Cl31.77972.77383.04142.37712.37713.7684
O42.43381.20623.04143.12543.12542.0368
H51.10102.13632.37713.12541.77192.4922
H61.10102.13632.37713.12541.77192.4922
H72.19181.12373.76842.03682.49222.4922

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.586 C1 C2 H7 111.553
C2 C1 Cl3 114.505 C2 C1 H5 108.538
C2 C1 H6 108.538 Cl3 C1 H5 108.928
Cl3 C1 H6 108.928 O4 C2 H7 121.862
H5 C1 H6 107.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.102      
2 C 0.114      
3 Cl -0.113      
4 O -0.185      
5 H 0.121      
6 H 0.121      
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
  0.442 3.200 0.000 3.231
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.542 3.482 0.000
y 3.482 -29.685 0.000
z 0.000 0.000 -29.416
Traceless
 xyz
x -2.992 3.482 0.000
y 3.482 1.294 0.000
z 0.000 0.000 1.698
Polar
3z2-r23.395
x2-y2-2.857
xy3.482
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.118 0.594 0.000
y 0.594 6.343 0.000
z 0.000 0.000 4.040


<r2> (average value of r2) Å2
<r2> 107.749
(<r2>)1/2 10.380