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: HF/6-31G**

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 HF/6-31G**
 hartrees
Energy at 0K-1070.704568
Energy at 298.15K-1070.707296
HF Energy-1070.704568
Nuclear repulsion energy264.783744
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 HF/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' 3360 3033 1.50      
2 A' 3204 2892 36.62      
3 A' 2045 1845 214.65      
4 A' 1530 1381 9.35      
5 A' 1350 1219 13.37      
6 A' 1167 1053 25.52      
7 A' 861 777 37.15      
8 A' 474 428 6.60      
9 A' 359 324 31.13      
10 A' 280 253 2.27      
11 A" 1377 1243 38.61      
12 A" 1140 1029 18.43      
13 A" 820 740 134.72      
14 A" 308 278 2.97      
15 A" 85 77 12.52      

Unscaled Zero Point Vibrational Energy (zpe) 9179.2 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 8285.1 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 HF/6-31G**
ABC
0.10627 0.09574 0.05300

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.377 -0.012 0.000
C2 -0.171 1.407 0.000
H3 1.452 0.008 0.000
Cl4 -0.171 -0.842 1.466
Cl5 -0.171 -0.842 -1.466
O6 0.546 2.346 0.000
H7 -1.259 1.482 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52101.07521.77171.77172.36362.2155
C21.52102.14302.68482.68481.18081.0912
H31.07522.14302.34642.34642.50783.0863
Cl41.77172.68482.34642.93193.58122.9552
Cl51.77172.68482.34642.93193.58122.9552
O62.36361.18082.50783.58123.58122.0012
H72.21551.09123.08632.95522.95522.0012

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 121.536 C1 C2 H7 115.030
C2 C1 H3 110.083 C2 C1 Cl4 109.010
C2 C1 Cl5 109.010 H3 C1 Cl4 108.528
H3 C1 Cl5 108.528 Cl4 C1 Cl5 111.674
O6 C2 H7 123.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.375      
2 C 0.416      
3 H 0.250      
4 Cl 0.001      
5 Cl 0.001      
6 O -0.439      
7 H 0.146      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.458 -0.612 0.000 0.765
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.885 -3.474 0.000
y -3.474 -49.613 0.000
z 0.000 0.000 -43.585
Traceless
 xyz
x 5.714 -3.474 0.000
y -3.474 -7.378 0.000
z 0.000 0.000 1.664
Polar
3z2-r23.328
x2-y28.728
xy-3.474
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.753 0.758 0.000
y 0.758 6.249 0.000
z 0.000 0.000 6.673


<r2> (average value of r2) Å2
<r2> 191.291
(<r2>)1/2 13.831

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-1070.701897
Energy at 298.15K 
HF Energy-1070.701897
Nuclear repulsion energy267.354872
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 HF/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 3302 2981 5.84 78.22 0.26 0.42
2 A 3186 2876 44.24 109.94 0.32 0.49
3 A 2055 1855 182.69 15.70 0.48 0.65
4 A 1529 1380 24.73 3.25 0.60 0.75
5 A 1412 1274 9.61 4.33 0.75 0.85
6 A 1361 1228 22.96 9.63 0.73 0.84
7 A 1150 1038 9.04 3.33 0.51 0.68
8 A 1035 934 11.28 7.46 0.62 0.77
9 A 908 820 96.35 12.33 0.73 0.85
10 A 703 635 51.97 13.11 0.13 0.23
11 A 659 595 33.26 7.76 0.42 0.59
12 A 381 344 0.97 3.76 0.25 0.40
13 A 301 271 4.25 4.53 0.65 0.79
14 A 241 218 3.95 1.29 0.72 0.83
15 A 88 79 16.29 2.10 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 9154.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 8263.1 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 HF/6-31G**
ABC
0.12630 0.08980 0.05528

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.093 -0.044 0.499
C2 -0.757 -1.266 0.157
H3 0.200 0.017 1.571
Cl4 1.728 -0.300 -0.156
Cl5 -0.621 1.461 -0.057
O6 -1.848 -1.213 -0.284
H7 -0.256 -2.209 0.387

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52721.07911.77951.75572.39722.1958
C21.52722.13562.68402.73861.17781.0924
H31.07912.13562.32722.32553.02472.5622
Cl41.77952.68402.32722.93703.69232.8058
Cl51.75572.73862.32552.93702.95123.7145
O62.39721.17783.02473.69232.95121.9938
H72.19581.09242.56222.80583.71451.9938

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.302 C1 C2 H7 112.859
C2 C1 H3 108.831 C2 C1 Cl4 108.281
C2 C1 Cl5 112.883 H3 C1 Cl4 106.401
H3 C1 Cl5 107.839 Cl4 C1 Cl5 112.357
O6 C2 H7 122.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.385      
2 C 0.402      
3 H 0.235      
4 Cl -0.009      
5 Cl 0.033      
6 O -0.421      
7 H 0.144      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.378 -1.142 2.098 2.758
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.297 -2.049 -1.285
y -2.049 -41.603 -1.528
z -1.285 -1.528 -40.375
Traceless
 xyz
x -8.308 -2.049 -1.285
y -2.049 3.233 -1.528
z -1.285 -1.528 5.075
Polar
3z2-r210.149
x2-y2-7.694
xy-2.049
xz-1.285
yz-1.528


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.235 -0.787 0.127
y -0.787 6.210 -0.295
z 0.127 -0.295 4.097


<r2> (average value of r2) Å2
<r2> 184.998
(<r2>)1/2 13.601