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/3-21G

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/3-21G
 hartrees
Energy at 0K-1067.671376
Energy at 298.15K-1067.673545
HF Energy-1067.671376
Nuclear repulsion energy252.427536
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/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' 3144 3126 0.13      
2 A' 2903 2887 51.83      
3 A' 1654 1645 75.87      
4 A' 1390 1382 3.34      
5 A' 1159 1153 10.05      
6 A' 968 962 33.10      
7 A' 679 675 28.65      
8 A' 391 389 5.16      
9 A' 282 281 25.17      
10 A' 216 215 1.20      
11 A" 1153 1147 22.00      
12 A" 996 991 19.93      
13 A" 595 592 145.45      
14 A" 269 268 3.79      
15 A" 80 79 6.21      

Unscaled Zero Point Vibrational Energy (zpe) 7939.3 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7895.6 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/3-21G
ABC
0.09415 0.08928 0.04818

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.350 0.267 0.000
C2 -0.952 1.076 0.000
H3 1.260 0.870 0.000
Cl4 0.350 -0.819 1.559
Cl5 0.350 -0.819 -1.559
O6 -0.963 2.312 0.000
H7 -1.850 0.425 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53281.09141.90021.90022.43062.2060
C21.53282.22112.77802.77801.23621.1094
H31.09142.22112.47232.47232.64963.1416
Cl41.90022.77802.47233.11883.73632.9699
Cl51.90022.77802.47233.11883.73632.9699
O62.43061.23622.64963.73633.73632.0851
H72.20601.10943.14162.96992.96992.0851

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.385 C1 C2 H7 112.221
C2 C1 H3 114.591 C2 C1 Cl4 107.552
C2 C1 Cl5 107.552 H3 C1 Cl4 108.413
H3 C1 Cl5 108.413 Cl4 C1 Cl5 110.299
O6 C2 H7 125.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.578      
2 C 0.298      
3 H 0.306      
4 Cl 0.058      
5 Cl 0.058      
6 O -0.339      
7 H 0.197      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.066 0.168 0.000 0.181
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.993 2.594 0.000
y 2.594 -48.248 0.000
z 0.000 0.000 -44.556
Traceless
 xyz
x 5.409 2.594 0.000
y 2.594 -5.474 0.000
z 0.000 0.000 0.064
Polar
3z2-r20.129
x2-y27.255
xy2.594
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.220 -0.894 0.000
y -0.894 6.830 0.000
z 0.000 0.000 7.609


<r2> (average value of r2) Å2
<r2> 207.185
(<r2>)1/2 14.394

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-1067.669738
Energy at 298.15K 
HF Energy-1067.669738
Nuclear repulsion energy255.823451
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/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 3097 3080 0.44 90.89 0.21 0.35
2 A 2862 2847 56.00 153.30 0.33 0.50
3 A 1670 1661 70.54 17.44 0.40 0.57
4 A 1380 1372 9.22 7.87 0.74 0.85
5 A 1208 1202 12.56 11.09 0.65 0.79
6 A 1132 1126 14.82 14.00 0.70 0.82
7 A 987 982 12.04 5.39 0.71 0.83
8 A 864 860 12.18 6.05 0.43 0.60
9 A 719 715 56.45 5.04 0.70 0.83
10 A 564 561 42.33 14.92 0.11 0.20
11 A 553 550 73.75 13.99 0.38 0.55
12 A 310 308 4.38 5.03 0.24 0.38
13 A 233 232 3.27 9.69 0.55 0.71
14 A 208 207 0.85 3.28 0.74 0.85
15 A 95 95 7.92 2.66 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 7941.4 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7897.8 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 BLYP/3-21G
ABC
0.11561 0.08227 0.05149

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.080 -0.025 0.592
C2 -0.570 -1.375 0.243
H3 0.245 0.127 1.663
Cl4 1.835 -0.077 -0.186
Cl5 -0.915 1.409 -0.065
O6 -1.624 -1.520 -0.378
H7 0.052 -2.213 0.629

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.53831.09481.92011.86532.46522.1891
C21.53832.22152.76552.82271.23201.1127
H31.09482.22152.44742.44543.22002.5655
Cl41.92012.76552.44743.12853.75202.8993
Cl51.86532.82272.44543.12853.02993.8135
O62.46521.23203.22003.75203.02992.0743
H72.18911.11272.56552.89933.81352.0743

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 125.358 C1 C2 H7 110.296
C2 C1 H3 114.006 C2 C1 Cl4 105.664
C2 C1 Cl5 111.704 H3 C1 Cl4 105.233
H3 C1 Cl5 108.587 Cl4 C1 Cl5 111.467
O6 C2 H7 124.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.597      
2 C 0.289      
3 H 0.305      
4 Cl 0.038      
5 Cl 0.093      
6 O -0.323      
7 H 0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.727 -1.058 2.300 2.634
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.749 -1.715 -0.853
y -1.715 -42.786 -1.569
z -0.853 -1.569 -40.439
Traceless
 xyz
x -6.137 -1.715 -0.853
y -1.715 1.308 -1.569
z -0.853 -1.569 4.829
Polar
3z2-r29.658
x2-y2-4.963
xy-1.715
xz-0.853
yz-1.569


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.152 -0.879 0.170
y -0.879 6.336 -0.490
z 0.170 -0.490 3.695


<r2> (average value of r2) Å2
<r2> 197.904
(<r2>)1/2 14.068