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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: HSEh1PBE/cc-pVTZ

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 HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-1072.689401
Energy at 298.15K-1072.691915
HF Energy-1072.689401
Nuclear repulsion energy264.640647
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 HSEh1PBE/cc-pVTZ
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' 3174 3051 1.23      
2 A' 2966 2851 40.13      
3 A' 1855 1783 181.27      
4 A' 1397 1343 2.25      
5 A' 1215 1168 6.48      
6 A' 1078 1036 28.23      
7 A' 794 763 22.38      
8 A' 445 428 4.51      
9 A' 322 309 23.16      
10 A' 253 243 2.28      
11 A" 1237 1189 19.31      
12 A" 1020 980 18.39      
13 A" 741 712 116.95      
14 A" 279 268 4.23      
15 A" 86 83 7.13      

Unscaled Zero Point Vibrational Energy (zpe) 8430.7 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8102.7 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 HSEh1PBE/cc-pVTZ
ABC
0.10569 0.09633 0.05308

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.392 -0.022 0.000
C2 -0.170 1.386 0.000
H3 1.477 -0.012 0.000
Cl4 -0.170 -0.836 1.470
Cl5 -0.170 -0.836 -1.470
O6 0.531 2.352 0.000
H7 -1.275 1.431 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.51631.08481.77151.77152.37852.2115
C21.51632.16072.66412.66411.19391.1058
H31.08482.16072.35612.35612.54703.1075
Cl41.77152.66412.35612.93913.58012.9188
Cl51.77152.66412.35612.93913.58012.9188
O62.37851.19392.54703.58013.58012.0275
H72.21151.10583.10752.91882.91882.0275

picture of dichloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 122.269 C1 C2 H7 114.094
C2 C1 H3 111.255 C2 C1 Cl4 107.996
C2 C1 Cl5 107.996 H3 C1 Cl4 108.758
H3 C1 Cl5 108.758 Cl4 C1 Cl5 112.103
O6 C2 H7 123.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.009      
2 C 0.156      
3 H 0.151      
4 Cl -0.082      
5 Cl -0.082      
6 O -0.213      
7 H 0.080      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.327 -0.858 0.000 0.918
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.584 -2.836 0.000
y -2.836 -48.211 0.000
z 0.000 0.000 -42.440
Traceless
 xyz
x 4.741 -2.836 0.000
y -2.836 -6.699 0.000
z 0.000 0.000 1.958
Polar
3z2-r23.915
x2-y27.626
xy-2.836
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.954 0.612 0.000
y 0.612 7.894 0.000
z 0.000 0.000 8.098


<r2> (average value of r2) Å2
<r2> 190.502
(<r2>)1/2 13.802

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-1072.686340
Energy at 298.15K 
HF Energy-1072.686340
Nuclear repulsion energy267.314695
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 HSEh1PBE/cc-pVTZ
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 3114 2993 5.28 81.61 0.17 0.28
2 A 2948 2833 53.29 141.09 0.29 0.45
3 A 1869 1796 150.30 16.54 0.47 0.64
4 A 1394 1340 12.41 3.65 0.38 0.55
5 A 1264 1215 11.64 2.57 0.73 0.85
6 A 1212 1165 9.25 5.98 0.73 0.84
7 A 1039 999 14.51 1.34 0.52 0.69
8 A 942 906 9.18 3.96 0.62 0.76
9 A 819 787 76.30 5.57 0.70 0.82
10 A 655 630 36.90 9.29 0.09 0.16
11 A 622 598 33.23 6.15 0.41 0.58
12 A 343 330 1.73 2.64 0.18 0.31
13 A 274 264 3.66 4.63 0.62 0.77
14 A 217 209 2.68 1.32 0.70 0.82
15 A 89 86 9.57 1.63 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 8401.5 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8074.6 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 HSEh1PBE/cc-pVTZ
ABC
0.12473 0.09083 0.05578

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.096 -0.016 0.519
C2 -0.693 -1.281 0.202
H3 0.228 0.072 1.596
Cl4 1.725 -0.243 -0.169
Cl5 -0.690 1.438 -0.058
O6 -1.762 -1.300 -0.321
H7 -0.157 -2.199 0.514

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 O6 H7
C11.52381.08921.78301.75112.40922.1967
C21.52382.15052.65702.73211.19031.1071
H31.08922.15052.33592.33363.08542.5450
Cl41.78302.65702.33592.94483.64672.7983
Cl51.75112.73212.33362.94482.95273.7200
O62.40921.19033.08543.64672.95272.0198
H72.19671.10712.54502.79833.72002.0198

picture of dichloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 124.700 C1 C2 H7 112.259
C2 C1 H3 109.652 C2 C1 Cl4 106.668
C2 C1 Cl5 112.895 H3 C1 Cl4 106.312
H3 C1 Cl5 108.226 Cl4 C1 Cl5 112.867
O6 C2 H7 123.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.022      
2 C 0.139      
3 H 0.150      
4 Cl -0.092      
5 Cl -0.062      
6 O -0.194      
7 H 0.082      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.279 -0.671 1.932 2.412
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -47.108 -2.180 -1.228
y -2.180 -41.564 -1.582
z -1.228 -1.582 -40.046
Traceless
 xyz
x -6.303 -2.180 -1.228
y -2.180 2.013 -1.582
z -1.228 -1.582 4.290
Polar
3z2-r28.581
x2-y2-5.544
xy-2.180
xz-1.228
yz-1.582


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.643 -0.636 0.178
y -0.636 7.658 -0.306
z 0.178 -0.306 5.323


<r2> (average value of r2) Å2
<r2> 183.749
(<r2>)1/2 13.555