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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-190.598494
Energy at 298.15K 
HF Energy-190.598494
Nuclear repulsion energy88.708143
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/6-31G(2df,p)
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 3106 3106 26.68 179.25 0.11 0.20
2 A1 2380 2380 970.21 36.39 0.34 0.51
3 A1 1839 1839 27.66 0.12 0.75 0.85
4 A1 1491 1491 2.66 16.03 0.51 0.68
5 A1 946 946 4.49 40.81 0.26 0.41
6 B1 1036 1036 21.77 0.31 0.75 0.86
7 B1 669 669 22.63 1.10 0.75 0.86
8 B1 220 220 0.17 4.32 0.75 0.86
9 B2 3181 3181 8.82 115.42 0.75 0.86
10 B2 1073 1073 1.72 0.15 0.75 0.86
11 B2 483 483 14.07 2.57 0.75 0.86
12 B2 124i 124i 13.43 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8148.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8148.1 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/6-31G(2df,p)
ABC
9.79714 0.14012 0.13814

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.866
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.718
O4 0.000 0.000 1.888
H5 0.000 0.924 -2.445
H6 0.000 -0.924 -2.445

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31072.58433.75411.09031.0903
C21.31071.27362.44342.10332.1033
C32.58431.27361.16983.29523.2952
O43.75412.44341.16984.43034.4303
H51.09032.10333.29524.43031.8479
H61.09032.10333.29524.43031.8479

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 122.065
C2 C1 H6 122.065 C2 C3 O4 180.000
H5 C1 H6 115.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.399      
2 C -0.111      
3 C 0.422      
4 O -0.259      
5 H 0.174      
6 H 0.174      


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 -2.607 2.607
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.093 0.000 0.000
y 0.000 -21.851 0.000
z 0.000 0.000 -21.224
Traceless
 xyz
x -0.556 0.000 0.000
y 0.000 -0.192 0.000
z 0.000 0.000 0.748
Polar
3z2-r21.495
x2-y2-0.243
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.412 0.000 0.000
y 0.000 3.143 0.000
z 0.000 0.000 10.171


<r2> (average value of r2) Å2
<r2> 81.585
(<r2>)1/2 9.032

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-190.599116
Energy at 298.15K 
HF Energy-190.599116
Nuclear repulsion energy88.893525
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/6-31G(2df,p)
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' 3189 3189 8.68 107.24 0.71 0.83
2 A' 3110 3110 26.45 148.13 0.11 0.20
3 A' 2312 2312 979.83 40.19 0.35 0.52
4 A' 1821 1821 10.40 1.72 0.45 0.62
5 A' 1492 1492 1.16 16.08 0.54 0.70
6 A' 1078 1078 15.70 3.00 0.11 0.20
7 A' 963 963 2.60 34.57 0.22 0.35
8 A' 517 517 17.18 4.01 0.69 0.82
9 A' 146 146 20.04 4.12 0.75 0.86
10 A" 1041 1041 21.19 0.37 0.75 0.86
11 A" 711 711 18.36 1.49 0.75 0.86
12 A" 267 267 1.21 5.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8323.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8323.5 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 wB97X-D/6-31G(2df,p)
ABC
6.11766 0.14484 0.14149

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.875 -1.607 0.000
C2 0.000 -0.623 0.000
C3 -0.301 0.631 0.000
O4 -0.744 1.709 0.000
H5 1.952 -1.436 0.000
H6 0.560 -2.649 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31652.52813.68971.09041.0890
C21.31651.28972.44752.11462.1025
C32.52811.28971.16513.05823.3918
O43.68972.44751.16514.14264.5492
H51.09042.11463.05824.14261.8458
H61.08902.10253.39184.54921.8458

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 151.875 C2 C1 H5 122.665
C2 C1 H6 121.577 C2 C3 O4 171.183
H5 C1 H6 115.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.369      
2 C -0.180      
3 C 0.456      
4 O -0.248      
5 H 0.169      
6 H 0.171      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.566 -1.804 0.000 2.389
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.413 -0.772 0.000
y -0.772 -21.934 0.000
z 0.000 0.000 -22.161
Traceless
 xyz
x 0.635 -0.772 0.000
y -0.772 -0.147 0.000
z 0.000 0.000 -0.488
Polar
3z2-r2-0.975
x2-y20.521
xy-0.772
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.576 -2.481 0.000
y -2.481 8.692 0.000
z 0.000 0.000 2.445


<r2> (average value of r2) Å2
<r2> 79.978
(<r2>)1/2 8.943