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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-190.547558
Energy at 298.15K 
HF Energy-190.547558
Nuclear repulsion energy87.364455
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 wB97X-D/SDD
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3140 3140 29.60 182.81 0.12 0.21
2 A1 2334 2334 894.79 61.31 0.32 0.48
3 A1 1767 1767 74.53 0.43 0.10 0.17
4 A1 1500 1500 1.16 16.91 0.64 0.78
5 A1 916 916 9.40 49.62 0.28 0.44
6 B1 1065 1065 39.96 3.08 0.75 0.86
7 B1 655 655 33.32 3.67 0.75 0.86
8 B1 233 233 1.26 3.90 0.75 0.86
9 B2 3238 3238 14.54 107.58 0.75 0.86
10 B2 1082 1082 0.73 0.11 0.75 0.86
11 B2 453 453 19.73 2.59 0.75 0.86
12 B2 118 118 24.73 0.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8249.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8249.3 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 wB97X-D/SDD
ABC
9.72757 0.13600 0.13412

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.894
C2 0.000 0.000 -0.565
C3 0.000 0.000 0.718
O4 0.000 0.000 1.922
H5 0.000 0.927 -2.467
H6 0.000 -0.927 -2.467

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32882.61193.81551.09031.0903
C21.32881.28312.48672.11632.1163
C32.61191.28311.20363.31763.3176
O43.81552.48671.20364.48594.4859
H51.09032.11633.31764.48591.8545
H61.09032.11633.31764.48591.8545

picture of Propadienal state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C1 H5 121.737
C2 C1 H6 121.737 C2 C3 O4 180.000
H5 C1 H6 116.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.409      
2 C -0.141      
3 C 0.265      
4 O -0.184      
5 H 0.234      
6 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -3.381 3.381
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.788 0.000 0.000
y 0.000 -22.335 0.000
z 0.000 0.000 -22.190
Traceless
 xyz
x -0.526 0.000 0.000
y 0.000 0.154 0.000
z 0.000 0.000 0.371
Polar
3z2-r20.742
x2-y2-0.453
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.878 0.000 0.000
y 0.000 2.532 0.000
z 0.000 0.000 10.741


<r2> (average value of r2) Å2
<r2> 83.981
(<r2>)1/2 9.164

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-190.547558
Energy at 298.15K 
HF Energy-190.547558
Nuclear repulsion energy87.366542
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 wB97X-D/SDD
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' 3238 3238 14.51 107.52 0.75 0.86
2 A' 3140 3140 29.57 182.73 0.12 0.21
3 A' 2334 2334 894.86 61.35 0.32 0.48
4 A' 1767 1767 74.46 0.44 0.10 0.17
5 A' 1500 1500 1.16 16.89 0.64 0.78
6 A' 1082 1082 0.73 0.12 0.75 0.86
7 A' 916 916 9.41 49.63 0.28 0.44
8 A' 452 452 19.72 2.58 0.75 0.86
9 A' 118 118 24.74 0.22 0.75 0.86
10 A" 1065 1065 39.97 3.08 0.75 0.86
11 A" 655 655 33.32 3.67 0.75 0.86
12 A" 233 233 1.26 3.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8249.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8249.4 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 wB97X-D/SDD
ABC
9.72511 0.13601 0.13413

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 -1.894 0.000
C2 0.000 -0.565 0.000
C3 -0.001 0.718 0.000
O4 -0.003 1.922 0.000
H5 0.932 -2.465 0.000
H6 -0.923 -2.469 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32892.61183.81541.09031.0903
C21.32891.28302.48662.11612.1162
C32.61181.28301.20363.31693.3180
O43.81542.48661.20364.48494.4864
H51.09032.11613.31694.48491.8547
H61.09032.11623.31804.48641.8547

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.921 C2 C1 H5 121.721
C2 C1 H6 121.730 C2 C3 O4 179.989
H5 C1 H6 116.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.409      
2 C -0.141      
3 C 0.265      
4 O -0.184      
5 H 0.234      
6 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.007 -3.382 0.000 3.382
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.334 -0.004 0.000
y -0.004 -22.191 0.000
z 0.000 0.000 -22.788
Traceless
 xyz
x 0.156 -0.004 0.000
y -0.004 0.369 0.000
z 0.000 0.000 -0.526
Polar
3z2-r2-1.051
x2-y2-0.142
xy-0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.533 -0.012 0.000
y -0.012 10.741 0.000
z 0.000 0.000 1.878


<r2> (average value of r2) Å2
<r2> 83.977
(<r2>)1/2 9.164