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: B3LYP/3-21G

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/3-21G
 hartrees
Energy at 0K-610.368060
Energy at 298.15K-610.371318
HF Energy-610.368060
Nuclear repulsion energy139.966313
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/3-21G
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 3220 3107 0.34      
2 A 3127 3017 2.09      
3 A 2974 2870 66.28      
4 A 1739 1678 87.23      
5 A 1497 1444 14.59      
6 A 1441 1391 3.44      
7 A 1263 1219 12.37      
8 A 1190 1148 7.95      
9 A 1036 999 22.84      
10 A 1006 971 15.83      
11 A 808 779 4.48      
12 A 656 633 28.59      
13 A 446 430 10.99      
14 A 289 279 9.26      
15 A 77 75 10.00      

Unscaled Zero Point Vibrational Energy (zpe) 10383.6 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 10019.1 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/3-21G
ABC
0.81298 0.08989 0.08575

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.059 0.781 0.094
C2 1.180 -0.214 0.328
Cl3 -1.551 -0.213 -0.082
O4 2.235 -0.202 -0.298
H5 -0.101 1.431 0.955
H6 0.202 1.341 -0.827
H7 0.952 -0.946 1.120

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51721.90092.41961.09071.08672.1983
C21.51722.76221.22672.17742.16941.1025
Cl31.90092.76223.79242.42572.45772.8722
O42.41961.22673.79243.11362.60612.0523
H51.09072.17742.42573.11361.80982.6049
H61.08672.16942.45772.60611.80983.0951
H72.19831.10252.87222.05232.60493.0951

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.382 C1 C2 H7 113.152
C2 C1 Cl3 107.293 C2 C1 H5 112.184
C2 C1 H6 111.783 Cl3 C1 H5 105.111
Cl3 C1 H6 107.556 O4 C2 H7 123.466
H5 C1 H6 112.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.619      
2 C 0.280      
3 Cl -0.027      
4 O -0.385      
5 H 0.279      
6 H 0.281      
7 H 0.192      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.035 1.346 1.257 1.842
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.692 0.345 1.707
y 0.345 -28.518 -0.120
z 1.707 -0.120 -29.415
Traceless
 xyz
x -9.725 0.345 1.707
y 0.345 5.535 -0.120
z 1.707 -0.120 4.190
Polar
3z2-r28.379
x2-y2-10.174
xy0.345
xz1.707
yz-0.120


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.423 0.644 -0.273
y 0.644 3.597 -0.245
z -0.273 -0.245 3.146


<r2> (average value of r2) Å2
<r2> 124.476
(<r2>)1/2 11.157

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-610.367392
Energy at 298.15K-610.370797
HF Energy-610.367392
Nuclear repulsion energy143.934203
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/3-21G
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' 3103 2994 6.40      
2 A' 2905 2803 84.78      
3 A' 1762 1700 72.06      
4 A' 1483 1431 34.28      
5 A' 1430 1380 13.42      
6 A' 1286 1241 17.23      
7 A' 911 879 7.13      
8 A' 750 723 4.04      
9 A' 588 567 41.98      
10 A' 214 206 1.73      
11 A" 3161 3050 0.02      
12 A" 1223 1180 1.88      
13 A" 1024 988 0.83      
14 A" 717 692 6.44      
15 A" 167 162 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 10361.7 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 9998.0 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 B3LYP/3-21G
ABC
0.46991 0.12502 0.10065

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.981 0.000
C2 1.371 0.337 0.000
Cl3 -1.355 -0.313 0.000
O4 1.616 -0.861 0.000
H5 -0.139 1.593 0.894
H6 -0.139 1.593 -0.894
H7 2.165 1.111 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51471.87372.45011.09251.09252.1685
C21.51472.80291.22232.15842.15841.1083
Cl31.87372.80293.02192.43112.43113.7970
O42.45011.22233.02193.14683.14682.0461
H51.09252.15842.43113.14681.78792.5180
H61.09252.15842.43113.14681.78792.5180
H72.16851.10833.79702.04612.51802.5180

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.726 C1 C2 H7 110.568
C2 C1 Cl3 111.186 C2 C1 H5 110.718
C2 C1 H6 110.718 Cl3 C1 H5 107.134
Cl3 C1 H6 107.134 O4 C2 H7 122.705
H5 C1 H6 109.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.644      
2 C 0.275      
3 Cl 0.002      
4 O -0.368      
5 H 0.278      
6 H 0.278      
7 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.006 3.664 0.000 3.800
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.973 3.020 0.000
y 3.020 -29.272 0.000
z 0.000 0.000 -29.448
Traceless
 xyz
x -3.613 3.020 0.000
y 3.020 1.939 0.000
z 0.000 0.000 1.674
Polar
3z2-r23.349
x2-y2-3.702
xy3.020
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.426 0.970 0.000
y 0.970 5.033 0.000
z 0.000 0.000 2.487


<r2> (average value of r2) Å2
<r2> 109.177
(<r2>)1/2 10.449