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 CHCl2CHO (dichloroacetaldehyde)

using model chemistry: BLYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
1 2 no C1 1A

Conformer 1 (C1)

Jump to S1C2
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-1073.035574
Energy at 298.15K-1073.037890
HF Energy-1073.035574
Nuclear repulsion energy258.663574
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 BLYP/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' 3093 3085 1.63      
2 A' 2861 2853 63.88      
3 A' 1745 1740 159.31      
4 A' 1369 1366 3.79      
5 A' 1187 1184 13.52      
6 A' 996 994 35.24      
7 A' 726 725 23.78      
8 A' 410 409 5.44      
9 A' 310 309 23.43      
10 A' 241 241 1.72      
11 A" 1220 1217 22.35      
12 A" 974 971 18.91      
13 A" 622 620 165.61      
14 A" 268 268 4.93      
15 A" 89 89 6.43      

Unscaled Zero Point Vibrational Energy (zpe) 8055.0 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 8034.9 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 BLYP/6-311G*
ABC
0.10008 0.09256 0.05058

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.391 -0.010 0.000
C2 -0.173 1.422 0.000
H3 1.483 -0.009 0.000
Cl4 -0.173 -0.856 1.512
Cl5 -0.173 -0.856 -1.512
O6 0.548 2.393 0.000
H7 -1.286 1.479 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53901.09161.82171.82172.40782.2427
C21.53902.18862.73362.73361.20931.1146
H31.09162.18862.39652.39652.57743.1434
Cl41.82172.73362.39653.02333.65482.9956
Cl51.82172.73362.39653.02333.65482.9956
O62.40781.20932.57743.65483.65482.0494
H72.24271.11463.14342.99562.99562.0494

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.891 C1 C2 H7 114.422
C2 C1 H3 111.464 C2 C1 Cl4 108.567
C2 C1 Cl5 108.567 H3 C1 Cl4 108.060
H3 C1 Cl5 108.060 Cl4 C1 Cl5 112.156
O6 C2 H7 123.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.444      
2 C 0.155      
3 H 0.308      
4 Cl 0.003      
5 Cl 0.003      
6 O -0.213      
7 H 0.187      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.244 -0.398 0.000 0.466
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.730 -2.706 0.000
y -2.706 -48.825 0.000
z 0.000 0.000 -43.859
Traceless
 xyz
x 4.612 -2.706 0.000
y -2.706 -6.031 0.000
z 0.000 0.000 1.419
Polar
3z2-r22.838
x2-y27.095
xy-2.706
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.301 0.713 0.000
y 0.713 7.725 0.000
z 0.000 0.000 8.278


<r2> (average value of r2) Å2
<r2> 199.062
(<r2>)1/2 14.109

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-1073.031941
Energy at 298.15K 
HF Energy-1073.031941
Nuclear repulsion energy261.326051
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 BLYP/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 3035 3027 5.45 88.10 0.20 0.33
2 A 2829 2822 79.09 176.63 0.34 0.51
3 A 1763 1758 143.26 19.34 0.52 0.69
4 A 1363 1360 14.40 4.87 0.62 0.77
5 A 1229 1226 18.29 5.72 0.75 0.85
6 A 1189 1186 10.11 9.39 0.73 0.84
7 A 974 972 13.68 3.45 0.61 0.75
8 A 875 873 16.08 4.56 0.53 0.69
9 A 727 725 69.12 5.13 0.70 0.82
10 A 594 592 38.98 10.84 0.08 0.15
11 A 566 565 77.59 10.73 0.47 0.64
12 A 319 319 3.88 4.35 0.21 0.34
13 A 260 259 2.53 8.02 0.62 0.76
14 A 210 209 1.60 2.48 0.71 0.83
15 A 84 84 8.86 2.49 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 8008.1 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 7988.1 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 BLYP/6-311G*
ABC
0.11842 0.08685 0.05327

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.088 -0.015 0.533
C2 -0.693 -1.317 0.222
H3 0.236 0.094 1.613
Cl4 1.772 -0.223 -0.174
Cl5 -0.738 1.464 -0.060
O6 -1.754 -1.371 -0.345
H7 -0.155 -2.224 0.591

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.54951.09581.83841.79452.45022.2226
C21.54952.18852.72582.79511.20481.1170
H31.09582.18852.37792.37163.15332.5629
Cl41.83842.72582.37793.02613.71272.8817
Cl51.79452.79512.37163.02613.02463.7894
O62.45021.20483.15333.71273.02462.0402
H72.22261.11702.56292.88173.78942.0402

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 125.172 C1 C2 H7 111.902
C2 C1 H3 110.474 C2 C1 Cl4 106.823
C2 C1 Cl5 113.207 H3 C1 Cl4 105.459
H3 C1 Cl5 107.814 Cl4 C1 Cl5 112.805
O6 C2 H7 122.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.442      
2 C 0.135      
3 H 0.303      
4 Cl -0.011      
5 Cl 0.023      
6 O -0.194      
7 H 0.185      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.947 -0.807 2.026 2.378
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -48.053 -1.973 -1.195
y -1.973 -42.736 -1.618
z -1.195 -1.618 -41.145
Traceless
 xyz
x -6.113 -1.973 -1.195
y -1.973 1.863 -1.618
z -1.195 -1.618 4.249
Polar
3z2-r28.499
x2-y2-5.317
xy-1.973
xz-1.195
yz-1.618


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.694 -0.868 0.158
y -0.868 7.480 -0.459
z 0.158 -0.459 4.581


<r2> (average value of r2) Å2
<r2> 191.879
(<r2>)1/2 13.852