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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HF/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 HF/CEP-31G
 hartrees
Energy at 0K-42.994825
Energy at 298.15K-42.998233
HF Energy-42.994825
Nuclear repulsion energy57.956004
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/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 3420 3083 5.50      
2 A 3319 2992 17.77      
3 A 3301 2976 49.70      
4 A 1873 1688 170.18      
5 A 1601 1443 11.94      
6 A 1517 1368 18.88      
7 A 1414 1274 39.08      
8 A 1301 1173 8.24      
9 A 1155 1041 20.90      
10 A 1117 1007 3.41      
11 A 889 801 19.21      
12 A 744 670 51.85      
13 A 479 432 21.84      
14 A 305 275 17.28      
15 A 72 65 30.94      

Unscaled Zero Point Vibrational Energy (zpe) 11253.1 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 10143.6 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 HF/CEP-31G
ABC
0.94275 0.08820 0.08424

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.708 0.140
C2 1.178 -0.309 0.245
Cl3 -1.570 -0.178 -0.084
O4 2.276 -0.098 -0.253
H5 -0.045 1.280 1.054
H6 0.190 1.357 -0.711
H7 0.974 -1.224 0.799

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52361.85912.40121.08271.07972.2411
C21.52362.77111.22402.16282.16051.0886
Cl31.85912.77113.85092.39762.41822.8891
O42.40121.22403.85092.99942.58462.0173
H51.08272.16282.39762.99941.78282.7154
H61.07972.16052.41822.58461.78283.0915
H72.24111.08862.88912.01732.71543.0915

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.450 C1 C2 H7 117.196
C2 C1 Cl3 109.607 C2 C1 H5 111.030
C2 C1 H6 111.026 Cl3 C1 H5 106.155
Cl3 C1 H6 107.774 O4 C2 H7 121.343
H5 C1 H6 111.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.252      
2 C -0.005      
3 Cl -0.114      
4 O -0.205      
5 H 0.188      
6 H 0.207      
7 H 0.181      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.788 0.861 1.670 2.037
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -43.350 -0.562 2.325
y -0.562 -27.535 -0.286
z 2.325 -0.286 -28.827
Traceless
 xyz
x -15.169 -0.562 2.325
y -0.562 8.553 -0.286
z 2.325 -0.286 6.616
Polar
3z2-r213.231
x2-y2-15.815
xy-0.562
xz2.325
yz-0.286


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.670 1.070 -0.237
y 1.070 3.493 -0.038
z -0.237 -0.038 2.715


<r2> (average value of r2) Å2
<r2> 86.308
(<r2>)1/2 9.290

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-42.990451
Energy at 298.15K-42.993954
HF Energy-42.990451
Nuclear repulsion energy58.883530
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/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' 3297 2972 42.20      
2 A' 3238 2919 73.14      
3 A' 1892 1705 152.83      
4 A' 1599 1441 22.76      
5 A' 1517 1368 32.39      
6 A' 1451 1308 14.53      
7 A' 1051 948 1.89      
8 A' 811 731 8.86      
9 A' 633 571 69.49      
10 A' 227 205 3.54      
11 A" 3372 3039 11.19      
12 A" 1315 1186 5.28      
13 A" 1124 1013 0.83      
14 A" 792 714 3.60      
15 A" 134 121 4.98      

Unscaled Zero Point Vibrational Energy (zpe) 11225.8 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 10119.0 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/CEP-31G
ABC
0.49147 0.12221 0.09970

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.947 0.000
C2 1.386 0.315 0.000
Cl3 -1.372 -0.278 0.000
O4 1.633 -0.879 0.000
H5 -0.119 1.564 0.883
H6 -0.119 1.564 -0.883
H7 2.197 1.049 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52271.83932.44931.08421.08422.1990
C21.52272.82111.21972.14562.14561.0939
Cl31.83932.82113.06472.39622.39623.8078
O42.44931.21973.06473.13323.13322.0092
H51.08422.14562.39623.13321.76702.5315
H61.08422.14562.39623.13321.76702.5315
H72.19901.09393.80782.00922.53152.5315

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.185 C1 C2 H7 113.350
C2 C1 Cl3 113.763 C2 C1 H5 109.639
C2 C1 H6 109.639 Cl3 C1 H5 107.260
Cl3 C1 H6 107.260 O4 C2 H7 120.465
H5 C1 H6 109.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.268      
2 C 0.005      
3 Cl -0.074      
4 O -0.175      
5 H 0.180      
6 H 0.180      
7 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.986 4.915 0.000 5.013
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.391 5.003 0.000
y 5.003 -29.666 0.000
z 0.000 0.000 -28.941
Traceless
 xyz
x -4.087 5.003 0.000
y 5.003 1.500 0.000
z 0.000 0.000 2.587
Polar
3z2-r25.174
x2-y2-3.725
xy5.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.185 0.947 0.000
y 0.947 5.148 0.000
z 0.000 0.000 2.378


<r2> (average value of r2) Å2
<r2> 77.577
(<r2>)1/2 8.808