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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B97D3/6-31G(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 B97D3/6-31G(2df,p)
 hartrees
Energy at 0K-190.556245
Energy at 298.15K 
HF Energy-190.556245
Nuclear repulsion energy88.002084
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 B97D3/6-31G(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 3009 3009 39.70 209.24 0.11 0.20
2 A1 2289 2289 719.51 23.06 0.36 0.53
3 A1 1756 1756 17.22 2.41 0.39 0.56
4 A1 1458 1458 5.77 18.75 0.49 0.66
5 A1 912 912 6.49 38.08 0.26 0.41
6 B1 980 980 19.42 0.01 0.75 0.86
7 B1 633 633 14.97 0.58 0.75 0.86
8 B1 217 217 0.08 3.93 0.75 0.86
9 B2 3068 3068 19.07 139.26 0.75 0.86
10 B2 1043 1043 1.07 0.51 0.75 0.86
11 B2 438 438 8.15 1.98 0.75 0.86
12 B2 164i 164i 11.90 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7818.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7818.1 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 B97D3/6-31G(2df,p)
ABC
9.76004 0.13795 0.13603

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.879
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.721
O4 0.000 0.000 1.905
H5 0.000 0.926 -2.467
H6 0.000 -0.926 -2.467

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32082.59993.78381.09671.0967
C21.32081.27912.46302.12152.1215
C32.59991.27911.18393.31973.3197
O43.78382.46301.18394.46884.4688
H51.09672.12153.31974.46881.8514
H61.09672.12153.31974.46881.8514

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 122.431
C2 C1 H6 122.431 C2 C3 O4 180.000
H5 C1 H6 115.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.389      
2 C -0.038      
3 C 0.367      
4 O -0.243      
5 H 0.151      
6 H 0.151      


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 -2.496 2.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.001 0.000 0.000
y 0.000 -21.889 0.000
z 0.000 0.000 -21.252
Traceless
 xyz
x -0.430 0.000 0.000
y 0.000 -0.262 0.000
z 0.000 0.000 0.693
Polar
3z2-r21.385
x2-y2-0.112
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.436 0.000 0.000
y 0.000 3.221 0.000
z 0.000 0.000 10.360


<r2> (average value of r2) Å2
<r2> 82.646
(<r2>)1/2 9.091

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/6-31G(2df,p)
 hartrees
Energy at 0K-190.557632
Energy at 298.15K 
HF Energy-190.557632
Nuclear repulsion energy88.204172
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 B97D3/6-31G(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' 3094 3094 15.63 120.53 0.68 0.81
2 A' 3023 3023 35.46 160.99 0.12 0.22
3 A' 2194 2194 696.49 29.90 0.35 0.52
4 A' 1724 1724 6.37 0.99 0.75 0.86
5 A' 1457 1457 1.85 18.04 0.53 0.69
6 A' 1049 1049 13.89 3.47 0.17 0.29
7 A' 931 931 3.51 30.95 0.20 0.33
8 A' 493 493 10.99 3.96 0.70 0.82
9 A' 174 174 15.83 5.17 0.73 0.84
10 A" 986 986 19.11 0.10 0.75 0.86
11 A" 695 695 10.38 0.99 0.75 0.86
12 A" 269 269 1.70 5.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8044.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8044.4 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 B97D3/6-31G(2df,p)
ABC
5.35724 0.14416 0.14039

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.985 -1.543 0.000
C2 0.000 -0.649 0.000
C3 -0.330 0.611 0.000
O4 -0.844 1.671 0.000
H5 2.047 -1.270 0.000
H6 0.779 -2.618 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33052.52403.69841.09611.0942
C21.33051.30232.46882.13882.1176
C32.52401.30231.17833.03133.4141
O43.69842.46881.17834.12414.5860
H51.09612.13883.03134.12411.8501
H61.09422.11763.41414.58601.8501

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.944 C2 C1 H5 123.335
C2 C1 H6 121.393 C2 C3 O4 168.853
H5 C1 H6 115.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.327      
2 C -0.152      
3 C 0.409      
4 O -0.225      
5 H 0.146      
6 H 0.149      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.640 -1.553 0.000 2.259
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.348 -0.800 0.000
y -0.800 -22.094 0.000
z 0.000 0.000 -22.100
Traceless
 xyz
x 0.749 -0.800 0.000
y -0.800 -0.370 0.000
z 0.000 0.000 -0.379
Polar
3z2-r2-0.758
x2-y20.746
xy-0.800
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.034 -2.667 0.000
y -2.667 8.442 0.000
z 0.000 0.000 2.489


<r2> (average value of r2) Å2
<r2> 80.482
(<r2>)1/2 8.971