return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-43.001659
Energy at 298.15K-43.005089
HF Energy-43.001659
Nuclear repulsion energy58.096892
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/CEP-121G
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 3361 3067 2.41      
2 A 3257 2972 9.60      
3 A 3234 2951 37.15      
4 A 1870 1707 180.12      
5 A 1590 1451 10.85      
6 A 1518 1385 17.53      
7 A 1411 1287 36.11      
8 A 1305 1191 8.47      
9 A 1149 1048 19.75      
10 A 1122 1024 3.02      
11 A 883 806 18.15      
12 A 739 675 50.76      
13 A 480 438 20.35      
14 A 305 278 16.53      
15 A 73 67 27.73      

Unscaled Zero Point Vibrational Energy (zpe) 11148.6 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 10173.1 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 HF/CEP-121G
ABC
0.94756 0.08854 0.08461

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.706 0.140
C2 1.176 -0.306 0.246
Cl3 -1.567 -0.177 -0.084
O4 2.271 -0.099 -0.255
H5 -0.043 1.275 1.053
H6 0.190 1.353 -0.708
H7 0.971 -1.214 0.807

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51671.85732.39371.07981.07632.2306
C21.51672.76641.22132.15312.15351.0866
Cl31.85732.76643.84272.39312.41272.8834
O42.39371.22133.84272.99152.57792.0144
H51.07982.15312.39312.99151.77792.6985
H61.07632.15352.41272.57791.77793.0818
H72.23061.08662.88342.01442.69853.0818

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.543 C1 C2 H7 116.968
C2 C1 Cl3 109.742 C2 C1 H5 110.915
C2 C1 H6 111.158 Cl3 C1 H5 106.086
Cl3 C1 H6 107.665 O4 C2 H7 121.474
H5 C1 H6 111.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.468      
2 C 0.184      
3 Cl -0.067      
4 O -0.259      
5 H 0.226      
6 H 0.232      
7 H 0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.740 0.931 1.600 1.994
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.651 -0.564 2.259
y -0.564 -27.634 -0.208
z 2.259 -0.208 -28.904
Traceless
 xyz
x -14.382 -0.564 2.259
y -0.564 8.143 -0.208
z 2.259 -0.208 6.239
Polar
3z2-r212.478
x2-y2-15.017
xy-0.564
xz2.259
yz-0.208


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.873 0.938 -0.299
y 0.938 3.951 -0.134
z -0.299 -0.134 3.317


<r2> (average value of r2) Å2
<r2> 85.906
(<r2>)1/2 9.269

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-42.997480
Energy at 298.15K-43.001011
HF Energy-42.997480
Nuclear repulsion energy59.037634
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/CEP-121G
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' 3238 2955 24.58      
2 A' 3170 2892 53.53      
3 A' 1889 1724 159.60      
4 A' 1593 1453 23.11      
5 A' 1520 1387 32.82      
6 A' 1444 1317 14.84      
7 A' 1043 952 1.53      
8 A' 809 738 9.43      
9 A' 634 578 69.25      
10 A' 227 208 3.41      
11 A" 3314 3024 5.82      
12 A" 1322 1206 4.66      
13 A" 1129 1030 0.58      
14 A" 788 719 1.73      
15 A" 138 126 3.57      

Unscaled Zero Point Vibrational Energy (zpe) 11128.3 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 10154.5 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 HF/CEP-121G
ABC
0.49413 0.12277 0.10017

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.944 0.000
C2 1.381 0.321 0.000
Cl3 -1.369 -0.282 0.000
O4 1.631 -0.870 0.000
H5 -0.122 1.558 0.881
H6 -0.122 1.558 -0.881
H7 2.187 1.057 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51541.83792.43941.08091.08092.1902
C21.51542.81581.21682.13732.13731.0916
Cl31.83792.81583.05702.39132.39133.8002
O42.43941.21683.05703.12193.12192.0060
H51.08092.13732.39133.12191.76192.5220
H61.08092.13732.39133.12191.76192.5220
H72.19021.09163.80022.00602.52202.5220

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.109 C1 C2 H7 113.303
C2 C1 Cl3 113.874 C2 C1 H5 109.673
C2 C1 H6 109.673 Cl3 C1 H5 107.158
Cl3 C1 H6 107.158 O4 C2 H7 120.588
H5 C1 H6 109.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.495      
2 C 0.191      
3 Cl -0.025      
4 O -0.233      
5 H 0.217      
6 H 0.217      
7 H 0.127      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.936 4.725 0.000 4.817
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.376 4.676 0.000
y 4.676 -29.583 0.000
z 0.000 0.000 -28.985
Traceless
 xyz
x -4.092 4.676 0.000
y 4.676 1.597 0.000
z 0.000 0.000 2.494
Polar
3z2-r24.989
x2-y2-3.793
xy4.676
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.479 0.886 0.000
y 0.886 5.555 0.000
z 0.000 0.000 2.911


<r2> (average value of r2) Å2
<r2> 77.269
(<r2>)1/2 8.790