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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-190.654974
Energy at 298.15K 
HF Energy-190.654974
Nuclear repulsion energy88.861129
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/aug-cc-pVTZ
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 3102 2967 27.99 211.76 0.10 0.19
2 A1 2348 2247 1101.90 59.19 0.50 0.67
3 A1 1825 1746 42.82 2.85 0.24 0.38
4 A1 1490 1425 1.74 10.79 0.57 0.73
5 A1 940 900 4.45 54.17 0.15 0.26
6 B1 1043 997 24.81 2.30 0.75 0.86
7 B1 659 631 21.02 0.27 0.75 0.86
8 B1 219 209 0.57 1.92 0.75 0.86
9 B2 3176 3038 4.98 126.19 0.75 0.86
10 B2 1075 1028 2.79 0.01 0.75 0.86
11 B2 472 452 8.90 3.19 0.75 0.86
12 B2 125i 119i 15.33 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8112.0 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7759.9 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 wB97X-D/aug-cc-pVTZ
ABC
9.82123 0.14057 0.13859

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.864
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.885
H5 0.000 0.923 -2.438
H6 0.000 -0.923 -2.438

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30942.58133.74861.08681.0868
C21.30941.27192.43922.09742.0974
C32.58131.27191.16733.28763.2876
O43.74862.43921.16734.42014.4201
H51.08682.09743.28764.42011.8456
H61.08682.09743.28764.42011.8456

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 121.887
C2 C1 H6 121.887 C2 C3 O4 180.000
H5 C1 H6 116.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.915      
2 C 0.828      
3 C 0.071      
4 O -0.556      
5 H 0.286      
6 H 0.286      


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 -2.781 2.781
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.705 0.000 0.000
y 0.000 -22.410 0.000
z 0.000 0.000 -21.796
Traceless
 xyz
x -0.603 0.000 0.000
y 0.000 -0.159 0.000
z 0.000 0.000 0.762
Polar
3z2-r21.523
x2-y2-0.296
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.798 0.000 0.000
y 0.000 4.253 0.000
z 0.000 0.000 11.151


<r2> (average value of r2) Å2
<r2> 81.716
(<r2>)1/2 9.040

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-190.655728
Energy at 298.15K 
HF Energy-190.655728
Nuclear repulsion energy89.091999
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/aug-cc-pVTZ
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' 3186 3047 5.36 111.68 0.71 0.83
2 A' 3106 2971 27.63 173.53 0.10 0.19
3 A' 2269 2170 1130.86 63.40 0.52 0.69
4 A' 1801 1723 11.55 6.86 0.16 0.27
5 A' 1492 1427 1.16 11.52 0.60 0.75
6 A' 1081 1034 21.89 3.47 0.02 0.05
7 A' 961 919 2.44 45.92 0.11 0.19
8 A' 515 493 14.47 4.56 0.75 0.85
9 A' 147 141 25.17 4.98 0.73 0.84
10 A" 1049 1004 24.41 2.34 0.75 0.86
11 A" 708 677 15.40 0.41 0.75 0.86
12 A" 271 259 1.13 2.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8292.8 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7932.9 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 wB97X-D/aug-cc-pVTZ
ABC
5.66858 0.14636 0.14268

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.939 -1.558 0.000
C2 0.000 -0.636 0.000
C3 -0.325 0.614 0.000
O4 -0.797 1.676 0.000
H5 1.998 -1.313 0.000
H6 0.693 -2.616 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31632.51373.67021.08711.0853
C21.31631.29172.44472.10942.0978
C32.51371.29171.16123.01833.3868
O43.67022.44471.16124.09134.5425
H51.08712.10943.01834.09131.8436
H61.08532.09783.38684.54251.8436

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 149.086 C2 C1 H5 122.435
C2 C1 H6 121.437 C2 C3 O4 170.626
H5 C1 H6 116.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.634      
2 C 0.419      
3 C 0.047      
4 O -0.466      
5 H 0.356      
6 H 0.278      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.773 -1.749 0.000 2.490
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.904 -0.876 0.000
y -0.876 -22.615 0.000
z 0.000 0.000 -22.837
Traceless
 xyz
x 0.821 -0.876 0.000
y -0.876 -0.244 0.000
z 0.000 0.000 -0.577
Polar
3z2-r2-1.154
x2-y20.711
xy-0.876
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.829 -2.510 0.000
y -2.510 9.454 0.000
z 0.000 0.000 3.857


<r2> (average value of r2) Å2
<r2> 79.782
(<r2>)1/2 8.932