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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-190.547123
Energy at 298.15K 
HF Energy-190.547123
Nuclear repulsion energy87.366083
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/LANL2DZ
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 3139 3139 29.17 183.36 0.11 0.20
2 A1 2334 2334 890.31 61.01 0.32 0.48
3 A1 1767 1767 75.62 0.40 0.10 0.19
4 A1 1500 1500 1.17 16.97 0.64 0.78
5 A1 917 917 9.57 49.51 0.28 0.44
6 B1 1065 1065 40.36 3.08 0.75 0.86
7 B1 655 655 33.39 3.74 0.75 0.86
8 B1 233 233 1.27 3.95 0.75 0.86
9 B2 3238 3238 14.61 108.03 0.75 0.86
10 B2 1082 1082 0.73 0.10 0.75 0.86
11 B2 452 452 19.83 2.58 0.75 0.86
12 B2 118 118 24.72 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8249.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8249.2 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/LANL2DZ
ABC
9.72785 0.13600 0.13413

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

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
C11.32872.61183.81541.09021.0902
C21.32871.28312.48672.11622.1162
C32.61181.28311.20363.31753.3175
O43.81542.48671.20364.48584.4858
H51.09022.11623.31754.48581.8544
H61.09022.11623.31754.48581.8544

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/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.411      
2 C -0.130      
3 C 0.256      
4 O -0.187      
5 H 0.236      
6 H 0.236      


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 -3.388 3.388
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.791 0.000 0.000
y 0.000 -22.331 0.000
z 0.000 0.000 -22.194
Traceless
 xyz
x -0.528 0.000 0.000
y 0.000 0.161 0.000
z 0.000 0.000 0.367
Polar
3z2-r20.734
x2-y2-0.460
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.849 0.000 0.000
y 0.000 2.514 0.000
z 0.000 0.000 10.735


<r2> (average value of r2) Å2
<r2> 83.979
(<r2>)1/2 9.164

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-190.547123
Energy at 298.15K 
HF Energy-190.547123
Nuclear repulsion energy87.368248
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/LANL2DZ
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 14.58 107.97 0.75 0.86
2 A' 3139 3139 29.14 183.29 0.11 0.20
3 A' 2334 2334 890.38 61.05 0.32 0.48
4 A' 1767 1767 75.55 0.40 0.10 0.19
5 A' 1500 1500 1.17 16.94 0.64 0.78
6 A' 1082 1082 0.73 0.10 0.75 0.86
7 A' 917 917 9.59 49.53 0.28 0.44
8 A' 452 452 19.82 2.58 0.75 0.86
9 A' 118 118 24.73 0.22 0.75 0.86
10 A" 1065 1065 40.37 3.08 0.75 0.86
11 A" 655 655 33.40 3.74 0.75 0.86
12 A" 233 233 1.27 3.95 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/LANL2DZ
ABC
9.72539 0.13601 0.13414

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

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 -0.002 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
C11.32872.61173.81531.09031.0902
C21.32871.28302.48662.11602.1161
C32.61171.28301.20363.31683.3178
O43.81532.48661.20364.48494.4863
H51.09032.11603.31684.48491.8547
H61.09022.11613.31784.48631.8547

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.922 C2 C1 H5 121.722
C2 C1 H6 121.730 C2 C3 O4 179.990
H5 C1 H6 116.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.411      
2 C -0.130      
3 C 0.256      
4 O -0.187      
5 H 0.236      
6 H 0.236      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.007 -3.389 0.000 3.389
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.330 -0.004 0.000
y -0.004 -22.195 0.000
z 0.000 0.000 -22.791
Traceless
 xyz
x 0.163 -0.004 0.000
y -0.004 0.365 0.000
z 0.000 0.000 -0.528
Polar
3z2-r2-1.056
x2-y2-0.135
xy-0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.514 -0.012 0.000
y -0.012 10.734 0.000
z 0.000 0.000 1.849


<r2> (average value of r2) Å2
<r2> 83.974
(<r2>)1/2 9.164