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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-613.449301
Energy at 298.15K-613.452556
HF Energy-613.449301
Nuclear repulsion energy142.082912
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/cc-pVDZ
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 3154 3059 0.84      
2 A 3066 2974 7.37      
3 A 2914 2826 75.00      
4 A 1830 1775 156.87      
5 A 1420 1377 11.16      
6 A 1389 1347 5.57      
7 A 1240 1203 17.95      
8 A 1167 1132 6.57      
9 A 1045 1014 31.87      
10 A 1012 982 3.46      
11 A 800 776 19.10      
12 A 693 672 19.58      
13 A 455 442 9.72      
14 A 281 273 10.10      
15 A 68 66 11.57      

Unscaled Zero Point Vibrational Energy (zpe) 10266.8 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 9958.8 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/cc-pVDZ
ABC
0.97358 0.09004 0.08604

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.685 0.142
C2 1.173 -0.308 0.229
Cl3 -1.549 -0.174 -0.085
O4 2.259 -0.086 -0.245
H5 -0.046 1.249 1.086
H6 0.183 1.379 -0.694
H7 0.936 -1.251 0.781

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51941.80832.39371.10191.09752.2332
C21.51942.74351.20542.15462.16241.1189
Cl31.80832.74353.81262.37802.40462.8440
O42.39371.20543.81262.97712.58002.0400
H51.10192.15462.37802.97711.79882.7036
H61.09752.16242.40462.58001.79883.1083
H72.23321.11892.84402.04002.70363.1083

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.506 C1 C2 H7 114.807
C2 C1 Cl3 110.765 C2 C1 H5 109.535
C2 C1 H6 110.406 Cl3 C1 H5 107.085
Cl3 C1 H6 109.239 O4 C2 H7 122.679
H5 C1 H6 109.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.059      
2 C 0.167      
3 Cl -0.123      
4 O -0.171      
5 H 0.095      
6 H 0.084      
7 H 0.007      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.574 0.721 1.049 1.397
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.813 -0.014 1.431
y -0.014 -28.308 0.082
z 1.431 0.082 -29.080
Traceless
 xyz
x -9.120 -0.014 1.431
y -0.014 5.139 0.082
z 1.431 0.082 3.980
Polar
3z2-r27.961
x2-y2-9.506
xy-0.014
xz1.431
yz0.082


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.707 0.482 -0.168
y 0.482 4.467 -0.302
z -0.168 -0.302 3.579


<r2> (average value of r2) Å2
<r2> 122.907
(<r2>)1/2 11.086

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-613.447918
Energy at 298.15K-613.451346
HF Energy-613.447918
Nuclear repulsion energy145.859546
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/cc-pVDZ
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' 3050 2959 16.34      
2 A' 2853 2768 113.37      
3 A' 1851 1796 149.93      
4 A' 1406 1363 27.11      
5 A' 1390 1348 13.28      
6 A' 1284 1246 18.80      
7 A' 935 907 5.91      
8 A' 767 744 6.79      
9 A' 625 606 47.00      
10 A' 207 201 2.29      
11 A" 3101 3008 1.12      
12 A" 1188 1152 1.37      
13 A" 1019 988 1.57      
14 A" 682 661 1.59      
15 A" 178 173 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 10267.9 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 9959.9 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 B3LYP/cc-pVDZ
ABC
0.50471 0.12504 0.10214

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.923 0.000
C2 1.372 0.276 0.000
Cl3 -1.358 -0.245 0.000
O4 1.605 -0.903 0.000
H5 -0.089 1.569 0.889
H6 -0.089 1.569 -0.889
H7 2.191 1.046 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51651.79062.43031.10281.10282.1946
C21.51652.77911.20162.14362.14361.1240
Cl31.79062.77913.03482.38562.38563.7764
O42.43031.20163.03483.12533.12532.0348
H51.10282.14362.38563.12531.77772.5023
H61.10282.14362.38563.12531.77772.5023
H72.19461.12403.77642.03482.50232.5023

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.395 C1 C2 H7 111.564
C2 C1 Cl3 114.095 C2 C1 H5 108.821
C2 C1 H6 108.821 Cl3 C1 H5 108.740
Cl3 C1 H6 108.740 O4 C2 H7 122.040
H5 C1 H6 107.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.082      
2 C 0.165      
3 Cl -0.098      
4 O -0.154      
5 H 0.087      
6 H 0.087      
7 H -0.004      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.539 3.198 0.000 3.243
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.240 3.367 0.000
y 3.367 -29.278 0.000
z 0.000 0.000 -29.100
Traceless
 xyz
x -3.051 3.367 0.000
y 3.367 1.392 0.000
z 0.000 0.000 1.659
Polar
3z2-r23.318
x2-y2-2.962
xy3.367
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.019 0.718 0.000
y 0.718 5.498 0.000
z 0.000 0.000 3.195


<r2> (average value of r2) Å2
<r2> 107.621
(<r2>)1/2 10.374