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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

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 bisecting, trans 1A
1 2 no CS eclipsed, cis 1A'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-611.816543
Energy at 298.15K-611.819927
HF Energy-611.816543
Nuclear repulsion energy143.614139
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 3337 3012 0.96      
2 A 3259 2941 12.11      
3 A 3181 2871 52.84      
4 A 2034 1836 210.58      
5 A 1582 1428 11.48      
6 A 1537 1387 14.22      
7 A 1404 1267 34.34      
8 A 1313 1185 3.23      
9 A 1146 1034 5.64      
10 A 1128 1018 31.36      
11 A 877 791 45.38      
12 A 769 694 16.99      
13 A 494 446 14.63      
14 A 305 275 15.66      
15 A 48 43 24.21      

Unscaled Zero Point Vibrational Energy (zpe) 11206.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10115.2 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
1.10613 0.09046 0.08593

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 0.029 0.650 0.109
C2 1.165 -0.351 0.139
Cl3 -1.553 -0.155 -0.059
O4 2.268 -0.042 -0.159
H5 0.017 1.206 1.037
H6 0.163 1.333 -0.715
H7 0.912 -1.361 0.473

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51491.78272.35931.08161.07842.2261
C21.51492.73161.18412.13312.13721.0927
Cl31.78272.73163.82362.34942.36402.7944
O42.35931.18413.82362.83852.57421.9946
H51.08162.13312.34942.83851.76272.7763
H61.07842.13722.36402.57421.76273.0370
H72.22611.09272.79441.99462.77633.0370

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.394 C1 C2 H7 116.299
C2 C1 Cl3 111.604 C2 C1 H5 109.340
C2 C1 H6 109.849 Cl3 C1 H5 107.688
Cl3 C1 H6 108.927 O4 C2 H7 122.290
H5 C1 H6 109.385
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 -0.384      
2 C 0.381      
3 Cl -0.082      
4 O -0.460      
5 H 0.202      
6 H 0.209      
7 H 0.134      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.782 0.476 0.885 1.273
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.607 -0.594 1.184
y -0.594 -28.200 -0.038
z 1.184 -0.038 -29.271
Traceless
 xyz
x -11.872 -0.594 1.184
y -0.594 6.739 -0.038
z 1.184 -0.038 5.133
Polar
3z2-r210.266
x2-y2-12.407
xy-0.594
xz1.184
yz-0.038


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.294 0.658 -0.138
y 0.658 4.090 -0.142
z -0.138 -0.142 3.193


<r2> (average value of r2) Å2
<r2> 122.600
(<r2>)1/2 11.073

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-611.814270
Energy at 298.15K-611.817859
HF Energy-611.814270
Nuclear repulsion energy147.679217
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' 3235 2920 23.59      
2 A' 3126 2822 85.60      
3 A' 2052 1852 182.83      
4 A' 1581 1427 20.10      
5 A' 1534 1385 25.88      
6 A' 1454 1312 19.68      
7 A' 1031 930 4.99      
8 A' 836 754 8.87      
9 A' 681 615 65.43      
10 A' 235 212 3.58      
11 A" 3289 2968 3.19      
12 A" 1333 1203 1.17      
13 A" 1148 1037 2.14      
14 A" 771 696 0.70      
15 A" 163 147 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 11233.6 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10139.4 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
0.51910 0.12771 0.10446

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 0.000 0.914 0.000
C2 1.364 0.265 0.000
Cl3 -1.344 -0.235 0.000
O4 1.582 -0.896 0.000
H5 -0.086 1.546 0.875
H6 -0.086 1.546 -0.875
H7 2.178 1.001 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51091.76842.40361.08301.08302.1793
C21.51092.75391.18092.12382.12381.0969
Cl31.76842.75392.99902.34982.34983.7321
O42.40361.18092.99903.08373.08371.9884
H51.08302.12382.34983.08371.75092.4873
H61.08302.12382.34983.08371.75092.4873
H72.17931.09693.73211.98842.48732.4873

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.049 C1 C2 H7 112.397
C2 C1 Cl3 114.005 C2 C1 H5 108.805
C2 C1 H6 108.805 Cl3 C1 H5 108.592
Cl3 C1 H6 108.592 O4 C2 H7 121.554
H5 C1 H6 107.876
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 -0.395      
2 C 0.385      
3 Cl -0.042      
4 O -0.437      
5 H 0.189      
6 H 0.189      
7 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.791 3.873 0.000 3.953
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.660 4.175 0.000
y 4.175 -29.792 0.000
z 0.000 0.000 -29.377
Traceless
 xyz
x -3.075 4.175 0.000
y 4.175 1.227 0.000
z 0.000 0.000 1.848
Polar
3z2-r23.697
x2-y2-2.868
xy4.175
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.400 0.666 0.000
y 0.666 5.140 0.000
z 0.000 0.000 3.068


<r2> (average value of r2) Å2
<r2> 105.863
(<r2>)1/2 10.289