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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/CEP-31G*

19 10 17 12 22

States and conformations

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

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at wB97X-D/CEP-31G*
 hartrees
Energy at 0K-34.020187
Energy at 298.15K 
HF Energy-34.020187
Nuclear repulsion energy43.762723
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/CEP-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 A1 3133 3133 42.61 224.33 0.16 0.27
2 A1 2385 2385 1096.37 50.39 0.32 0.49
3 A1 1825 1825 57.01 2.25 0.23 0.38
4 A1 1472 1472 2.63 11.44 0.71 0.83
5 A1 932 932 7.15 57.57 0.29 0.45
6 B1 1011 1011 37.93 5.63 0.75 0.86
7 B1 655 655 30.94 3.62 0.75 0.86
8 B1 259 259 0.53 6.25 0.75 0.86
9 B2 3210 3210 17.42 119.72 0.75 0.86
10 B2 1034 1034 1.73 0.06 0.75 0.86
11 B2 418 418 11.83 4.61 0.75 0.86
12 B2 219i 219i 31.60 0.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8056.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8056.6 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/CEP-31G*
ABC
9.56083 0.13338 0.13154

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.919
C2 0.000 0.000 -0.568
C3 0.000 0.000 0.743
O4 0.000 0.000 1.931
H5 0.000 0.935 -2.492
H6 0.000 -0.935 -2.492

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.35122.66233.84991.09691.0969
C21.35121.31112.49872.13952.1395
C32.66231.31111.18763.36783.3678
O43.84992.49871.18764.52074.5207
H51.09692.13953.36784.52071.8706
H61.09692.13953.36784.52071.8706

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 121.495
C2 C1 H6 121.495 C2 C3 O4 180.000
H5 C1 H6 117.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.179      
2 C 0.632      
3 C -0.911      
4 O 0.030      
5 H 0.214      
6 H 0.214      


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 -2.968 2.968
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.527 0.000 0.000
y 0.000 -22.092 0.000
z 0.000 0.000 -21.062
Traceless
 xyz
x -0.949 0.000 0.000
y 0.000 -0.298 0.000
z 0.000 0.000 1.247
Polar
3z2-r22.494
x2-y2-0.434
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.098 0.000 0.000
y 0.000 2.646 0.000
z 0.000 0.000 11.194


<r2> (average value of r2) Å2
<r2> 68.445
(<r2>)1/2 8.273

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/CEP-31G*
 hartrees
Energy at 0K-34.026877
Energy at 298.15K 
HF Energy-34.026877
Nuclear repulsion energy44.177951
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/CEP-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' 3236 3236 15.21 97.23 0.64 0.78
2 A' 3149 3149 42.30 142.74 0.18 0.31
3 A' 2210 2210 1097.74 45.92 0.42 0.59
4 A' 1740 1740 12.52 20.95 0.30 0.46
5 A' 1491 1491 3.71 19.67 0.65 0.79
6 A' 1082 1082 33.10 9.62 0.09 0.17
7 A' 972 972 2.82 32.22 0.14 0.25
8 A' 539 539 10.72 9.86 0.72 0.84
9 A' 215 215 23.98 8.47 0.72 0.84
10 A" 1059 1059 41.83 7.05 0.75 0.86
11 A" 741 741 9.73 4.72 0.75 0.86
12 A" 296 296 5.70 7.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8364.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8364.8 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 wB97X-D/CEP-31G*
ABC
3.39111 0.14810 0.14191

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.184 -1.790 0.000
C2 -0.468 -0.593 0.000
C3 0.000 0.681 0.000
O4 0.102 1.853 0.000
H5 1.276 -1.887 0.000
H6 -0.387 -2.725 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.36352.47783.64351.09611.0955
C21.36351.35712.51092.17242.1335
C32.47781.35711.17602.86813.4276
O43.64352.51091.17603.92024.6033
H51.09612.17242.86813.92021.8618
H61.09552.13353.42764.60331.8618

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 131.219 C2 C1 H5 123.707
C2 C1 H6 119.973 C2 C3 O4 164.778
H5 C1 H6 116.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.445      
2 C 0.298      
3 C -0.336      
4 O 0.042      
5 H 0.240      
6 H 0.200      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.424 -2.053 0.000 2.499
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.110 -1.488 0.000
y -1.488 -21.161 0.000
z 0.000 0.000 -22.756
Traceless
 xyz
x -1.152 -1.488 0.000
y -1.488 1.772 0.000
z 0.000 0.000 -0.620
Polar
3z2-r2-1.241
x2-y2-1.949
xy-1.488
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.078 -0.031 0.000
y -0.031 10.106 0.000
z 0.000 0.000 2.310


<r2> (average value of r2) Å2
<r2> 64.464
(<r2>)1/2 8.029