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: M06-2X/6-311G**

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 M06-2X/6-311G**
 hartrees
Energy at 0K-613.393293
Energy at 298.15K-613.396599
HF Energy-613.393293
Nuclear repulsion energy143.232424
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 M06-2X/6-311G**
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 3172 3172 0.18      
2 A 3095 3095 7.52      
3 A 3018 3018 54.17      
4 A 1892 1892 182.50      
5 A 1450 1450 12.30      
6 A 1414 1414 9.68      
7 A 1287 1287 21.52      
8 A 1202 1202 6.14      
9 A 1061 1061 31.84      
10 A 1042 1042 8.96      
11 A 834 834 30.81      
12 A 707 707 11.95      
13 A 467 467 11.32      
14 A 284 284 11.03      
15 A 69 69 16.57      

Unscaled Zero Point Vibrational Energy (zpe) 10497.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10497.1 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 M06-2X/6-311G**
ABC
1.03243 0.09098 0.08667

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.022 0.669 0.132
C2 1.162 -0.330 0.189
Cl3 -1.543 -0.165 -0.075
O4 2.257 -0.062 -0.208
H5 -0.020 1.220 1.073
H6 0.176 1.358 -0.694
H7 0.917 -1.311 0.640

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51721.78582.37571.09071.08702.2310
C21.51722.72321.19472.14092.14531.1066
Cl31.78582.72323.80342.35712.37862.8061
O42.37571.19473.80342.91062.56542.0181
H51.09072.14092.35712.91061.78342.7335
H61.08702.14532.37862.56541.78343.0739
H72.23101.10662.80612.01812.73353.0739

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.885 C1 C2 H7 115.603
C2 C1 Cl3 110.810 C2 C1 H5 109.266
C2 C1 H6 109.830 Cl3 C1 H5 107.587
Cl3 C1 H6 109.364 O4 C2 H7 122.501
H5 C1 H6 109.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.410      
2 C 0.205      
3 Cl -0.070      
4 O -0.286      
5 H 0.216      
6 H 0.217      
7 H 0.128      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.589 0.592 1.015 1.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.349 -0.252 1.344
y -0.252 -28.639 -0.023
z 1.344 -0.023 -29.625
Traceless
 xyz
x -10.217 -0.252 1.344
y -0.252 5.848 -0.023
z 1.344 -0.023 4.369
Polar
3z2-r28.737
x2-y2-10.710
xy-0.252
xz1.344
yz-0.023


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.920 0.649 -0.117
y 0.649 4.478 -0.203
z -0.117 -0.203 3.458


<r2> (average value of r2) Å2
<r2> 122.211
(<r2>)1/2 11.055

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-613.392116
Energy at 298.15K-613.395576
HF Energy-613.392116
Nuclear repulsion energy147.351380
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 M06-2X/6-311G**
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' 3082 3082 17.06      
2 A' 2973 2973 83.24      
3 A' 1912 1912 159.45      
4 A' 1441 1441 24.60      
5 A' 1413 1413 16.86      
6 A' 1323 1323 26.16      
7 A' 962 962 5.19      
8 A' 792 792 9.46      
9 A' 652 652 47.97      
10 A' 216 216 2.90      
11 A" 3136 3136 0.16      
12 A" 1218 1218 3.85      
13 A" 1045 1045 1.76      
14 A" 689 689 2.86      
15 A" 160 160 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 10507.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10507.1 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 M06-2X/6-311G**
ABC
0.50817 0.12881 0.10478

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.925 0.000
C2 1.364 0.266 0.000
Cl3 -1.338 -0.236 0.000
O4 1.568 -0.908 0.000
H5 -0.083 1.560 0.884
H6 -0.083 1.560 -0.884
H7 2.192 1.005 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51431.77152.41151.09171.09172.1939
C21.51432.74821.19142.13282.13281.1100
Cl31.77152.74822.98262.36272.36273.7423
O42.41151.19142.98263.09783.09782.0115
H51.09172.13282.36273.09781.76782.5037
H61.09172.13282.36273.09781.76782.5037
H72.19391.11003.74232.01152.50372.5037

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 125.644 C1 C2 H7 112.526
C2 C1 Cl3 113.285 C2 C1 H5 108.768
C2 C1 H6 108.768 Cl3 C1 H5 108.889
Cl3 C1 H6 108.889 O4 C2 H7 121.829
H5 C1 H6 108.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.411      
2 C 0.200      
3 Cl -0.045      
4 O -0.267      
5 H 0.206      
6 H 0.206      
7 H 0.110      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.750 3.512 0.000 3.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.559 3.738 0.000
y 3.738 -29.897 0.000
z 0.000 0.000 -29.705
Traceless
 xyz
x -2.758 3.738 0.000
y 3.738 1.235 0.000
z 0.000 0.000 1.523
Polar
3z2-r23.046
x2-y2-2.662
xy3.738
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.002 0.822 0.000
y 0.822 5.556 0.000
z 0.000 0.000 3.195


<r2> (average value of r2) Å2
<r2> 105.808
(<r2>)1/2 10.286