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/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 B3LYP/6-31G**
 hartrees
Energy at 0K-613.423226
Energy at 298.15K-613.426428
HF Energy-613.423226
Nuclear repulsion energy141.946892
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/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 3166 3041 0.73      
2 A 3086 2965 8.09      
3 A 2948 2833 65.73      
4 A 1838 1766 140.46      
5 A 1455 1398 12.09      
6 A 1415 1359 6.75      
7 A 1274 1224 23.35      
8 A 1190 1143 3.05      
9 A 1041 1000 33.52      
10 A 1031 991 8.50      
11 A 794 763 30.97      
12 A 695 668 14.50      
13 A 454 436 9.51      
14 A 274 264 11.77      
15 A 47 45 16.21      

Unscaled Zero Point Vibrational Energy (zpe) 10353.2 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 9947.3 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/6-31G**
ABC
1.07122 0.08856 0.08424

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.658 0.118
C2 1.172 -0.348 0.155
Cl3 -1.568 -0.158 -0.065
O4 2.294 -0.049 -0.175
H5 0.009 1.217 1.059
H6 0.173 1.355 -0.709
H7 0.907 -1.360 0.526

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52151.80442.38861.09421.09032.2373
C21.52152.75481.20742.14902.15461.1096
Cl31.80442.75483.86452.37462.39432.8138
O42.38861.20743.86452.88882.59812.0334
H51.09422.14902.37462.88881.78052.7799
H61.09032.15462.39432.59811.78053.0709
H72.23731.10962.81382.03342.77993.0709

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.731 C1 C2 H7 115.604
C2 C1 Cl3 111.559 C2 C1 H5 109.397
C2 C1 H6 110.063 Cl3 C1 H5 107.470
Cl3 C1 H6 109.103 O4 C2 H7 122.650
H5 C1 H6 109.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.350      
2 C 0.310      
3 Cl -0.069      
4 O -0.369      
5 H 0.187      
6 H 0.188      
7 H 0.104      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.551 0.606 0.828 1.164
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.715 -0.369 1.082
y -0.369 -28.115 0.046
z 1.082 0.046 -29.047
Traceless
 xyz
x -10.134 -0.369 1.082
y -0.369 5.766 0.046
z 1.082 0.046 4.368
Polar
3z2-r28.737
x2-y2-10.600
xy-0.369
xz1.082
yz0.046


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.747 0.541 -0.146
y 0.541 4.343 -0.191
z -0.146 -0.191 3.335


<r2> (average value of r2) Å2
<r2> 124.306
(<r2>)1/2 11.149

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/6-31G**
 hartrees
Energy at 0K-613.421913
Energy at 298.15K-613.425336
HF Energy-613.421913
Nuclear repulsion energy145.996449
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/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' 3065 2945 15.81      
2 A' 2889 2776 101.31      
3 A' 1859 1786 131.83      
4 A' 1448 1392 23.83      
5 A' 1415 1360 14.61      
6 A' 1312 1260 22.12      
7 A' 938 901 6.05      
8 A' 769 739 6.81      
9 A' 628 603 47.06      
10 A' 211 203 2.35      
11 A" 3116 2993 1.40      
12 A" 1207 1160 1.64      
13 A" 1036 995 1.95      
14 A" 693 666 2.02      
15 A" 168 162 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 10376.5 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 9969.8 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/6-31G**
ABC
0.50536 0.12523 0.10228

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.923 0.000
C2 1.372 0.275 0.000
Cl3 -1.357 -0.241 0.000
O4 1.603 -0.907 0.000
H5 -0.087 1.565 0.883
H6 -0.087 1.565 -0.883
H7 2.188 1.034 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51711.78782.43231.09531.09532.1906
C21.51712.77691.20392.13812.13811.1145
Cl31.78782.77693.03352.37812.37813.7670
O42.43231.20393.03353.12143.12142.0268
H51.09532.13812.37813.12141.76632.4971
H61.09532.13812.37813.12141.76632.4971
H72.19061.11453.76702.02682.49712.4971

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.351 C1 C2 H7 111.785
C2 C1 Cl3 114.083 C2 C1 H5 108.787
C2 C1 H6 108.787 Cl3 C1 H5 108.757
Cl3 C1 H6 108.757 O4 C2 H7 121.863
H5 C1 H6 107.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.359      
2 C 0.309      
3 Cl -0.039      
4 O -0.349      
5 H 0.176      
6 H 0.176      
7 H 0.084      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.658 3.412 0.000 3.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.232 3.506 0.000
y 3.506 -29.276 0.000
z 0.000 0.000 -29.123
Traceless
 xyz
x -3.032 3.506 0.000
y 3.506 1.401 0.000
z 0.000 0.000 1.631
Polar
3z2-r23.262
x2-y2-2.956
xy3.506
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.932 0.656 0.000
y 0.656 5.376 0.000
z 0.000 0.000 3.166


<r2> (average value of r2) Å2
<r2> 107.464
(<r2>)1/2 10.366