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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*
 hartrees
Energy at 0K-613.395299
Energy at 298.15K-613.398496
HF Energy-613.395299
Nuclear repulsion energy142.994989
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 B1B95/6-31G*
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 3195 3033 0.33      
2 A 3122 2963 8.83      
3 A 2989 2838 65.22      
4 A 1880 1784 149.05      
5 A 1467 1393 14.19      
6 A 1416 1344 7.56      
7 A 1292 1226 22.65      
8 A 1209 1147 1.99      
9 A 1055 1002 40.55      
10 A 1047 994 2.72      
11 A 824 782 39.08      
12 A 701 665 7.09      
13 A 463 440 9.18      
14 A 266 253 12.62      
15 A 40 38 18.18      

Unscaled Zero Point Vibrational Energy (zpe) 10481.8 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 9950.4 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 B1B95/6-31G*
ABC
1.13170 0.08957 0.08492

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.025 0.645 0.089
C2 1.159 -0.360 0.108
Cl3 -1.559 -0.152 -0.048
O4 2.292 -0.035 -0.125
H5 0.038 1.217 1.019
H6 0.157 1.333 -0.745
H7 0.878 -1.398 0.369

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51501.77832.37671.09241.08932.2316
C21.51502.73071.20162.13812.14441.1073
Cl31.77832.73073.85392.35932.37382.7690
O42.37671.20163.85392.82072.61082.0257
H51.09242.13812.35932.82071.77162.8228
H61.08932.14442.37382.61081.77163.0370
H72.23161.10732.76902.02572.82283.0370

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.628 C1 C2 H7 115.767
C2 C1 Cl3 111.773 C2 C1 H5 109.097
C2 C1 H6 109.769 Cl3 C1 H5 108.155
Cl3 C1 H6 109.387 O4 C2 H7 122.595
H5 C1 H6 108.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.493      
2 C 0.254      
3 Cl -0.051      
4 O -0.365      
5 H 0.247      
6 H 0.248      
7 H 0.160      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.613 0.547 0.607 1.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.656 -0.425 0.771
y -0.425 -27.921 0.027
z 0.771 0.027 -28.902
Traceless
 xyz
x -10.245 -0.425 0.771
y -0.425 5.858 0.027
z 0.771 0.027 4.387
Polar
3z2-r28.773
x2-y2-10.735
xy-0.425
xz0.771
yz0.027


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.579 0.553 -0.109
y 0.553 4.317 -0.136
z -0.109 -0.136 3.202


<r2> (average value of r2) Å2
<r2> 122.998
(<r2>)1/2 11.090

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-613.394281
Energy at 298.15K-613.397725
HF Energy-613.394281
Nuclear repulsion energy147.359472
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 B1B95/6-31G*
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' 3098 2941 16.17      
2 A' 2941 2792 99.21      
3 A' 1896 1800 134.90      
4 A' 1466 1391 24.95      
5 A' 1425 1352 14.23      
6 A' 1333 1266 21.91      
7 A' 963 915 5.28      
8 A' 790 750 8.61      
9 A' 646 614 44.32      
10 A' 205 194 2.60      
11 A" 3151 2991 0.81      
12 A" 1223 1161 1.89      
13 A" 1048 995 1.95      
14 A" 698 663 2.58      
15 A" 174 165 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 10528.5 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 9994.7 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 B1B95/6-31G*
ABC
0.50872 0.12882 0.10479

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.920 0.000
C2 1.360 0.265 0.000
Cl3 -1.338 -0.231 0.000
O4 1.570 -0.915 0.000
H5 -0.081 1.563 0.881
H6 -0.081 1.563 -0.881
H7 2.187 1.007 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50881.76472.41481.09371.09372.1883
C21.50882.74291.19892.12952.12951.1108
Cl31.76472.74292.98782.36122.36123.7356
O42.41481.19892.98783.10533.10532.0181
H51.09372.12952.36123.10531.76112.4951
H61.09372.12952.36123.10531.76112.4951
H72.18831.11083.73562.01812.49512.4951

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 125.826 C1 C2 H7 112.417
C2 C1 Cl3 113.611 C2 C1 H5 108.771
C2 C1 H6 108.771 Cl3 C1 H5 109.127
Cl3 C1 H6 109.127 O4 C2 H7 121.757
H5 C1 H6 107.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.503      
2 C 0.257      
3 Cl -0.020      
4 O -0.343      
5 H 0.235      
6 H 0.235      
7 H 0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.677 3.424 0.000 3.491
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.893 3.549 0.000
y 3.549 -29.129 0.000
z 0.000 0.000 -28.991
Traceless
 xyz
x -2.833 3.549 0.000
y 3.549 1.313 0.000
z 0.000 0.000 1.520
Polar
3z2-r23.040
x2-y2-2.764
xy3.549
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.769 0.625 0.000
y 0.625 5.292 0.000
z 0.000 0.000 3.124


<r2> (average value of r2) Å2
<r2> 105.341
(<r2>)1/2 10.264