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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G
 hartrees
Energy at 0K-43.924687
Energy at 298.15K-43.927881
HF Energy-43.924687
Nuclear repulsion energy57.019067
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 B3LYP/CEP-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 3205 3104 6.59      
2 A 3105 3007 12.08      
3 A 3024 2929 67.81      
4 A 1668 1615 119.44      
5 A 1457 1411 14.63      
6 A 1389 1345 6.55      
7 A 1273 1233 20.72      
8 A 1169 1132 7.62      
9 A 1050 1017 28.28      
10 A 1002 970 3.93      
11 A 798 773 15.47      
12 A 675 653 32.50      
13 A 435 421 14.14      
14 A 272 263 13.84      
15 A 65 63 21.74      

Unscaled Zero Point Vibrational Energy (zpe) 10292.6 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 9967.4 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 B3LYP/CEP-31G
ABC
0.90887 0.08560 0.08175

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.054 0.723 0.140
C2 1.190 -0.308 0.253
Cl3 -1.593 -0.182 -0.086
O4 2.314 -0.107 -0.258
H5 -0.048 1.305 1.068
H6 0.199 1.379 -0.727
H7 0.965 -1.231 0.829

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.53821.89262.44031.10061.09702.2634
C21.53822.80641.25062.19102.18791.1112
Cl31.89262.80643.91132.43522.46182.9123
O42.44031.25063.91133.05512.62682.0646
H51.10062.19102.43523.05511.81382.7418
H61.09702.18792.46182.62681.81383.1336
H72.26341.11122.91232.06462.74183.1336

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.762 C1 C2 H7 116.442
C2 C1 Cl3 109.337 C2 C1 H5 111.174
C2 C1 H6 111.148 Cl3 C1 H5 105.841
Cl3 C1 H6 107.885 O4 C2 H7 121.786
H5 C1 H6 111.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.328      
2 C -0.154      
3 Cl -0.080      
4 O -0.095      
5 H 0.218      
6 H 0.234      
7 H 0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.751 0.875 1.476 1.873
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.273 -0.167 2.033
y -0.167 -27.394 -0.238
z 2.033 -0.238 -28.658
Traceless
 xyz
x -13.247 -0.167 2.033
y -0.167 7.571 -0.238
z 2.033 -0.238 5.675
Polar
3z2-r211.351
x2-y2-13.879
xy-0.167
xz2.033
yz-0.238


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.198 0.869 -0.196
y 0.869 3.780 -0.064
z -0.196 -0.064 2.864


<r2> (average value of r2) Å2
<r2> 87.827
(<r2>)1/2 9.372

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/CEP-31G
 hartrees
Energy at 0K-43.921139
Energy at 298.15K-43.924459
HF Energy-43.921139
Nuclear repulsion energy57.919134
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 B3LYP/CEP-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' 3082 2985 24.22      
2 A' 2945 2852 107.31      
3 A' 1695 1641 114.58      
4 A' 1449 1403 30.18      
5 A' 1389 1345 14.74      
6 A' 1300 1259 16.11      
7 A' 946 916 3.11      
8 A' 742 718 5.05      
9 A' 581 563 47.34      
10 A' 201 194 2.25      
11 A" 3153 3053 9.42      
12 A" 1181 1144 5.87      
13 A" 1003 972 0.63      
14 A" 705 683 9.35      
15 A" 142 137 2.42      

Unscaled Zero Point Vibrational Energy (zpe) 10256.4 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 9932.3 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 B3LYP/CEP-31G
ABC
0.47423 0.11855 0.09661

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.962 0.000
C2 1.399 0.324 0.000
Cl3 -1.393 -0.285 0.000
O4 1.665 -0.892 0.000
H5 -0.122 1.590 0.898
H6 -0.122 1.590 -0.898
H7 2.215 1.090 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.53791.86992.49201.10221.10222.2183
C21.53792.85811.24522.17302.17301.1187
Cl31.86992.85813.11742.43672.43673.8609
O42.49201.24523.11743.18743.18742.0574
H51.10222.17302.43673.18741.79542.5525
H61.10222.17302.43673.18741.79542.5525
H72.21831.11873.86092.05742.55252.5525

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.813 C1 C2 H7 112.276
C2 C1 Cl3 113.648 C2 C1 H5 109.692
C2 C1 H6 109.692 Cl3 C1 H5 107.304
Cl3 C1 H6 107.304 O4 C2 H7 120.911
H5 C1 H6 109.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.346      
2 C -0.131      
3 Cl -0.048      
4 O -0.065      
5 H 0.210      
6 H 0.210      
7 H 0.168      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.777 4.407 0.000 4.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.755 4.692 0.000
y 4.692 -28.965 0.000
z 0.000 0.000 -28.803
Traceless
 xyz
x -3.871 4.692 0.000
y 4.692 1.814 0.000
z 0.000 0.000 2.058
Polar
3z2-r24.115
x2-y2-3.790
xy4.692
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.783 0.866 0.000
y 0.866 5.349 0.000
z 0.000 0.000 2.516


<r2> (average value of r2) Å2
<r2> 79.149
(<r2>)1/2 8.897