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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-613.432599
Energy at 298.15K-613.435745
HF Energy-613.432599
Nuclear repulsion energy142.294506
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 B97D3/6-311+G(3df,2p)
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 3086 3046 1.03      
2 A 3003 2964 9.37      
3 A 2842 2805 71.61      
4 A 1762 1740 172.06      
5 A 1409 1391 11.73      
6 A 1372 1354 2.95      
7 A 1231 1215 17.92      
8 A 1161 1146 3.62      
9 A 1007 994 29.74      
10 A 999 986 13.46      
11 A 763 753 24.95      
12 A 667 658 15.84      
13 A 445 439 8.40      
14 A 273 269 10.56      
15 A 40 40 15.55      

Unscaled Zero Point Vibrational Energy (zpe) 10029.8 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 9899.4 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 B97D3/6-311+G(3df,2p)
ABC
1.04419 0.08941 0.08513

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 0.667 0.126
C2 1.169 -0.334 0.176
Cl3 -1.557 -0.163 -0.072
O4 2.282 -0.059 -0.195
H5 -0.010 1.218 1.072
H6 0.165 1.367 -0.698
H7 0.908 -1.332 0.595

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52141.79662.39301.09541.09062.2355
C21.52142.74211.20532.14542.16031.1133
Cl31.79662.74213.84202.36822.38722.8083
O42.39301.20533.84202.91382.60142.0332
H51.09542.14542.36822.91381.78482.7524
H61.09062.16032.38722.60141.78483.0841
H72.23551.11332.80832.03322.75243.0841

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.291 C1 C2 H7 115.214
C2 C1 Cl3 111.202 C2 C1 H5 109.059
C2 C1 H6 110.511 Cl3 C1 H5 107.458
Cl3 C1 H6 109.086 O4 C2 H7 122.488
H5 C1 H6 109.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.309      
2 C 0.602      
3 Cl -0.205      
4 O -0.555      
5 H 0.175      
6 H 0.168      
7 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.845 0.575 0.898 1.360
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.078 -0.390 1.344
y -0.390 -28.585 0.066
z 1.344 0.066 -29.494
Traceless
 xyz
x -10.038 -0.390 1.344
y -0.390 5.701 0.066
z 1.344 0.066 4.337
Polar
3z2-r28.674
x2-y2-10.493
xy-0.390
xz1.344
yz0.066


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.550 0.311 -0.193
y 0.311 6.067 -0.203
z -0.193 -0.203 5.149


<r2> (average value of r2) Å2
<r2> 123.745
(<r2>)1/2 11.124

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-613.431035
Energy at 298.15K-613.434406
HF Energy-613.431035
Nuclear repulsion energy146.038566
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 B97D3/6-311+G(3df,2p)
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' 2984 2945 23.04      
2 A' 2774 2738 123.37      
3 A' 1784 1761 155.53      
4 A' 1396 1378 29.16      
5 A' 1371 1353 11.80      
6 A' 1261 1244 16.38      
7 A' 904 892 6.16      
8 A' 742 732 6.89      
9 A' 611 603 48.97      
10 A' 202 199 2.77      
11 A" 3030 2990 0.89      
12 A" 1175 1160 1.44      
13 A" 1001 988 0.35      
14 A" 660 651 1.48      
15 A" 173 171 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 10033.3 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 9902.9 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 B97D3/6-311+G(3df,2p)
ABC
0.51338 0.12404 0.10180

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.911 0.000
C2 1.372 0.265 0.000
Cl3 -1.363 -0.230 0.000
O4 1.614 -0.912 0.000
H5 -0.079 1.556 0.883
H6 -0.079 1.556 -0.883
H7 2.186 1.033 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51661.77742.43491.09671.09672.1896
C21.51662.77961.20162.13352.13351.1193
Cl31.77742.77963.05462.37032.37033.7673
O42.43491.20163.05463.12043.12042.0275
H51.09672.13352.37033.12041.76692.4867
H61.09672.13352.37033.12041.76692.4867
H72.18961.11933.76732.02752.48672.4867

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.838 C1 C2 H7 111.450
C2 C1 Cl3 114.869 C2 C1 H5 108.388
C2 C1 H6 108.388 Cl3 C1 H5 108.804
Cl3 C1 H6 108.804 O4 C2 H7 121.712
H5 C1 H6 107.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.246      
2 C 0.521      
3 Cl -0.198      
4 O -0.532      
5 H 0.176      
6 H 0.176      
7 H 0.103      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.453 3.312 0.000 3.343
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.716 3.753 0.000
y 3.753 -29.986 0.000
z 0.000 0.000 -29.497
Traceless
 xyz
x -2.974 3.753 0.000
y 3.753 1.120 0.000
z 0.000 0.000 1.854
Polar
3z2-r23.707
x2-y2-2.729
xy3.753
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.815 0.387 0.000
y 0.387 7.025 0.000
z 0.000 0.000 4.936


<r2> (average value of r2) Å2
<r2> 108.139
(<r2>)1/2 10.399