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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/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 B3LYP/cc-pVTZ
 hartrees
Energy at 0K-613.518741
Energy at 298.15K-613.521985
HF Energy-613.518741
Nuclear repulsion energy142.672224
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 B3LYP/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 3148 3043 0.73      
2 A 3069 2966 8.11      
3 A 2923 2825 63.73      
4 A 1816 1755 166.28      
5 A 1448 1400 11.41      
6 A 1407 1360 4.47      
7 A 1262 1220 17.02      
8 A 1187 1148 4.87      
9 A 1042 1007 33.94      
10 A 1025 991 6.16      
11 A 796 769 19.45      
12 A 695 672 18.35      
13 A 458 443 10.14      
14 A 281 271 10.80      
15 A 55 53 14.95      

Unscaled Zero Point Vibrational Energy (zpe) 10305.3 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 9961.1 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 B3LYP/cc-pVTZ
ABC
1.01423 0.09029 0.08611

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.676 0.135
C2 1.167 -0.320 0.204
Cl3 -1.549 -0.168 -0.078
O4 2.262 -0.073 -0.221
H5 -0.027 1.231 1.071
H6 0.175 1.364 -0.692
H7 0.924 -1.284 0.688

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51431.80152.38291.08991.08532.2248
C21.51432.73471.20012.14062.14971.1061
Cl31.80152.73473.81502.36542.38692.8190
O42.38291.20013.81502.93412.57762.0207
H51.08992.14062.36542.93411.77922.7157
H61.08532.14972.38692.57761.77923.0785
H72.22481.10612.81902.02072.71573.0785

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.346 C1 C2 H7 115.330
C2 C1 Cl3 110.832 C2 C1 H5 109.487
C2 C1 H6 110.483 Cl3 C1 H5 107.209
Cl3 C1 H6 109.013 O4 C2 H7 122.317
H5 C1 H6 109.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.099      
2 C 0.152      
3 Cl -0.153      
4 O -0.233      
5 H 0.132      
6 H 0.135      
7 H 0.065      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.777 0.649 1.022 1.439
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.913 -0.221 1.452
y -0.221 -28.522 0.032
z 1.452 0.032 -29.385
Traceless
 xyz
x -9.960 -0.221 1.452
y -0.221 5.627 0.032
z 1.452 0.032 4.333
Polar
3z2-r28.666
x2-y2-10.391
xy-0.221
xz1.452
yz0.032


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.512 0.452 -0.146
y 0.452 5.144 -0.237
z -0.146 -0.237 4.227


<r2> (average value of r2) Å2
<r2> 122.799
(<r2>)1/2 11.081

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-613.516926
Energy at 298.15K-613.520359
HF Energy-613.516926
Nuclear repulsion energy146.444332
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 B3LYP/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' 3051 2949 19.08      
2 A' 2859 2764 106.02      
3 A' 1838 1776 149.90      
4 A' 1434 1386 27.64      
5 A' 1407 1360 14.82      
6 A' 1297 1254 16.83      
7 A' 933 902 7.21      
8 A' 764 739 5.96      
9 A' 624 603 48.20      
10 A' 207 200 2.73      
11 A" 3093 2990 0.75      
12 A" 1205 1165 1.46      
13 A" 1030 995 0.66      
14 A" 687 665 1.60      
15 A" 173 167 1.08      

Unscaled Zero Point Vibrational Energy (zpe) 10301.2 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 9957.1 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 B3LYP/cc-pVTZ
ABC
0.51226 0.12535 0.10262

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.916 0.000
C2 1.368 0.275 0.000
Cl3 -1.356 -0.242 0.000
O4 1.605 -0.898 0.000
H5 -0.087 1.555 0.880
H6 -0.087 1.555 -0.880
H7 2.181 1.033 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51111.78312.42201.09101.09102.1841
C21.51112.77301.19632.12862.12861.1115
Cl31.78312.77303.03292.36932.36933.7598
O42.42201.19633.03293.10693.10692.0152
H51.09102.12862.36933.10691.76022.4879
H61.09102.12862.36933.10691.76022.4879
H72.18411.11153.75982.01522.48792.4879

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.518 C1 C2 H7 111.866
C2 C1 Cl3 114.402 C2 C1 H5 108.699
C2 C1 H6 108.699 Cl3 C1 H5 108.641
Cl3 C1 H6 108.641 O4 C2 H7 121.615
H5 C1 H6 107.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.106      
2 C 0.134      
3 Cl -0.124      
4 O -0.216      
5 H 0.126      
6 H 0.126      
7 H 0.061      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.505 3.374 0.000 3.411
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.642 3.703 0.000
y 3.703 -29.760 0.000
z 0.000 0.000 -29.414
Traceless
 xyz
x -3.055 3.703 0.000
y 3.703 1.268 0.000
z 0.000 0.000 1.788
Polar
3z2-r23.575
x2-y2-2.882
xy3.703
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.760 0.617 0.000
y 0.617 6.136 0.000
z 0.000 0.000 3.944


<r2> (average value of r2) Å2
<r2> 107.374
(<r2>)1/2 10.362