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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HF/6-31G*

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 HF/6-31G*
 hartrees
Energy at 0K-611.811686
Energy at 298.15K 
HF Energy-611.811686
Nuclear repulsion energy143.609248
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 HF/6-31G*
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 3359 3018 1.10      
2 A 3282 2949 12.51      
3 A 3214 2888 54.26      
4 A 2036 1829 211.86      
5 A 1599 1437 10.45      
6 A 1546 1389 14.63      
7 A 1417 1273 37.16      
8 A 1322 1187 3.34      
9 A 1150 1033 3.81      
10 A 1132 1017 32.65      
11 A 879 790 44.35      
12 A 774 696 17.76      
13 A 495 444 14.65      
14 A 305 274 15.52      
15 A 47 42 24.06      

Unscaled Zero Point Vibrational Energy (zpe) 11277.5 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10132.9 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 HF/6-31G*
ABC
1.10404 0.09045 0.08593

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.651 0.110
C2 1.165 -0.351 0.141
Cl3 -1.553 -0.156 -0.060
O4 2.268 -0.042 -0.161
H5 0.014 1.208 1.037
H6 0.163 1.333 -0.714
H7 0.915 -1.357 0.479

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51571.78282.36021.08101.07792.2260
C21.51572.73211.18412.13442.13761.0910
Cl31.78282.73213.82332.34912.36342.7964
O42.36021.18413.82332.84172.57441.9924
H51.08102.13442.34912.84171.76122.7752
H61.07792.13762.36342.57441.76123.0371
H72.22601.09102.79641.99242.77523.0371

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.427 C1 C2 H7 116.339
C2 C1 Cl3 111.592 C2 C1 H5 109.419
C2 C1 H6 109.861 Cl3 C1 H5 107.689
Cl3 C1 H6 108.906 O4 C2 H7 122.216
H5 C1 H6 109.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.481      
2 C 0.327      
3 Cl -0.081      
4 O -0.451      
5 H 0.248      
6 H 0.255      
7 H 0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.778 0.476 0.893 1.276
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.578 -0.581 1.197
y -0.581 -28.246 -0.030
z 1.197 -0.030 -29.290
Traceless
 xyz
x -11.810 -0.581 1.197
y -0.581 6.688 -0.030
z 1.197 -0.030 5.122
Polar
3z2-r210.244
x2-y2-12.332
xy-0.581
xz1.197
yz-0.030


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.250 0.658 -0.141
y 0.658 4.047 -0.128
z -0.141 -0.128 3.161


<r2> (average value of r2) Å2
<r2> 122.618
(<r2>)1/2 11.073

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-611.809367
Energy at 298.15K 
HF Energy-611.809367
Nuclear repulsion energy147.673130
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 HF/6-31G*
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' 3259 2928 24.79      
2 A' 3159 2838 87.20      
3 A' 2053 1845 183.27      
4 A' 1599 1437 19.08      
5 A' 1543 1386 27.30      
6 A' 1466 1317 20.42      
7 A' 1034 929 4.90      
8 A' 837 752 9.01      
9 A' 682 613 64.96      
10 A' 235 211 3.57      
11 A" 3309 2974 3.34      
12 A" 1342 1206 1.11      
13 A" 1152 1035 2.35      
14 A" 776 698 0.61      
15 A" 160 144 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 11303.2 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10155.9 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 HF/6-31G*
ABC
0.51899 0.12768 0.10443

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.915 0.000
C2 1.365 0.264 0.000
Cl3 -1.344 -0.235 0.000
O4 1.582 -0.897 0.000
H5 -0.087 1.547 0.875
H6 -0.087 1.547 -0.875
H7 2.178 0.997 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51191.76832.40501.08241.08242.1793
C21.51192.75381.18082.12522.12521.0953
Cl31.76832.75382.99972.34912.34913.7309
O42.40501.18082.99973.08533.08531.9859
H51.08242.12522.34913.08531.74922.4887
H61.08242.12522.34913.08531.74922.4887
H72.17931.09533.73091.98592.48872.4887

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.107 C1 C2 H7 112.436
C2 C1 Cl3 113.955 C2 C1 H5 108.881
C2 C1 H6 108.881 Cl3 C1 H5 108.575
Cl3 C1 H6 108.575 O4 C2 H7 121.456
H5 C1 H6 107.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.494      
2 C 0.333      
3 Cl -0.041      
4 O -0.428      
5 H 0.236      
6 H 0.236      
7 H 0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.795 3.859 0.000 3.940
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.682 4.175 -0.003
y 4.175 -29.819 0.000
z -0.003 0.000 -29.395
Traceless
 xyz
x -3.076 4.175 -0.003
y 4.175 1.220 0.000
z -0.003 0.000 1.856
Polar
3z2-r23.712
x2-y2-2.863
xy4.175
xz-0.003
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.355 0.661 -0.001
y 0.661 5.103 0.018
z -0.001 0.018 3.034


<r2> (average value of r2) Å2
<r2> 105.897
(<r2>)1/2 10.291