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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-613.438509
Energy at 298.15K-613.441669
HF Energy-613.438509
Nuclear repulsion energy142.140983
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/cc-pVTZ
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 3096 3052 1.69      
2 A 3012 2970 8.98      
3 A 2846 2806 82.32      
4 A 1762 1737 156.23      
5 A 1412 1392 10.59      
6 A 1374 1355 3.57      
7 A 1228 1211 17.03      
8 A 1157 1141 4.33      
9 A 1011 997 36.50      
10 A 999 985 6.45      
11 A 762 751 20.21      
12 A 668 659 19.18      
13 A 444 438 8.69      
14 A 273 269 10.50      
15 A 45 45 13.58      

Unscaled Zero Point Vibrational Energy (zpe) 10044.6 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 9904.0 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 B97D3/cc-pVTZ
ABC
1.01658 0.08953 0.08534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.675 0.133
C2 1.170 -0.325 0.197
Cl3 -1.555 -0.167 -0.077
O4 2.275 -0.070 -0.214
H5 -0.023 1.229 1.076
H6 0.171 1.371 -0.694
H7 0.915 -1.302 0.664

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52011.80482.39371.09501.09012.2316
C21.52012.74361.20642.14772.16011.1131
Cl31.80482.74363.83422.37212.39332.8176
O42.39371.20643.83422.93862.59432.0353
H51.09502.14772.37212.93861.78622.7307
H61.09012.16012.39332.59431.78623.0891
H72.23161.11312.81762.03532.73073.0891

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.364 C1 C2 H7 115.003
C2 C1 Cl3 110.921 C2 C1 H5 109.342
C2 C1 H6 110.615 Cl3 C1 H5 107.225
Cl3 C1 H6 109.016 O4 C2 H7 122.627
H5 C1 H6 109.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.067      
2 C 0.152      
3 Cl -0.154      
4 O -0.219      
5 H 0.119      
6 H 0.121      
7 H 0.047      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.690 0.657 0.949 1.345
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.400 -0.216 1.333
y -0.216 -28.370 0.069
z 1.333 0.069 -29.183
Traceless
 xyz
x -9.624 -0.216 1.333
y -0.216 5.422 0.069
z 1.333 0.069 4.202
Polar
3z2-r28.403
x2-y2-10.031
xy-0.216
xz1.333
yz0.069


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.785 0.413 -0.143
y 0.413 5.300 -0.255
z -0.143 -0.255 4.281


<r2> (average value of r2) Å2
<r2> 123.453
(<r2>)1/2 11.111

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B97D3/cc-pVTZ
 hartrees
Energy at 0K-613.436838
Energy at 298.15K-613.440210
HF Energy-613.436838
Nuclear repulsion energy145.844158
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/cc-pVTZ
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' 2993 2951 21.60      
2 A' 2776 2737 131.63      
3 A' 1785 1760 146.87      
4 A' 1396 1377 27.79      
5 A' 1373 1354 12.22      
6 A' 1261 1243 18.21      
7 A' 900 888 6.90      
8 A' 741 731 6.37      
9 A' 607 599 48.65      
10 A' 203 200 2.36      
11 A" 3038 2996 1.64      
12 A" 1174 1158 1.63      
13 A" 1001 987 0.63      
14 A" 661 652 1.60      
15 A" 173 170 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 10041.1 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 9900.5 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/cc-pVTZ
ABC
0.51063 0.12390 0.10160

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.915 0.000
C2 1.373 0.270 0.000
Cl3 -1.364 -0.236 0.000
O4 1.616 -0.907 0.000
H5 -0.083 1.559 0.883
H6 -0.083 1.559 -0.883
H7 2.184 1.042 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51671.78462.43571.09631.09632.1878
C21.51672.78341.20242.13532.13531.1194
Cl31.78462.78343.05502.37542.37543.7712
O42.43571.20243.05503.12233.12232.0298
H51.09632.13532.37543.12231.76682.4874
H61.09632.13532.37543.12231.76682.4874
H72.18781.11943.77122.02982.48742.4874

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.829 C1 C2 H7 111.300
C2 C1 Cl3 114.698 C2 C1 H5 108.543
C2 C1 H6 108.543 Cl3 C1 H5 108.719
Cl3 C1 H6 108.719 O4 C2 H7 121.870
H5 C1 H6 107.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.075      
2 C 0.137      
3 Cl -0.125      
4 O -0.203      
5 H 0.113      
6 H 0.113      
7 H 0.040      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.480 3.243 0.000 3.278
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.477 3.513 0.000
y 3.513 -29.542 0.000
z 0.000 0.000 -29.199
Traceless
 xyz
x -3.106 3.513 0.000
y 3.513 1.296 0.000
z 0.000 0.000 1.810
Polar
3z2-r23.620
x2-y2-2.935
xy3.513
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.058 0.605 0.000
y 0.605 6.286 0.000
z 0.000 0.000 4.005


<r2> (average value of r2) Å2
<r2> 108.111
(<r2>)1/2 10.398