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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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 PBEPBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.505002
Energy at 298.15K 
HF Energy-190.505002
Nuclear repulsion energy87.986793
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 PBEPBE/6-311+G(3df,2p)
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 2989 2964 35.62 249.32 0.12 0.21
2 A1 2260 2241 791.40 37.12 0.52 0.68
3 A1 1742 1728 30.19 4.10 0.75 0.86
4 A1 1433 1421 2.80 12.95 0.56 0.72
5 A1 906 899 6.51 47.51 0.16 0.28
6 B1 977 969 24.73 1.46 0.75 0.86
7 B1 626 620 14.75 0.11 0.75 0.86
8 B1 215 213 0.37 1.78 0.75 0.86
9 B2 3049 3024 8.65 161.93 0.75 0.86
10 B2 1030 1021 1.61 0.05 0.75 0.86
11 B2 433 430 5.25 2.24 0.75 0.86
12 B2 145i 144i 13.58 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7756.4 cm-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 7692.8 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 PBEPBE/6-311+G(3df,2p)
ABC
9.69647 0.13793 0.13599

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.880
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.721
O4 0.000 0.000 1.905
H5 0.000 0.929 -2.465
H6 0.000 -0.929 -2.465

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32132.60103.78461.09761.0976
C21.32131.27972.46332.12042.1204
C32.60101.27971.18363.31863.3186
O43.78462.46331.18364.46724.4672
H51.09762.12043.31864.46721.8574
H61.09762.12043.31864.46721.8574

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 122.206
C2 C1 H6 122.206 C2 C3 O4 180.000
H5 C1 H6 115.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.268      
2 C 0.714      
3 C -0.128      
4 O -0.629      
5 H 0.155      
6 H 0.155      


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 -2.685 2.685
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.878 0.000 0.000
y 0.000 -22.727 0.000
z 0.000 0.000 -22.055
Traceless
 xyz
x -0.487 0.000 0.000
y 0.000 -0.260 0.000
z 0.000 0.000 0.747
Polar
3z2-r21.494
x2-y2-0.151
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.722 0.000 0.000
y 0.000 4.268 0.000
z 0.000 0.000 11.494


<r2> (average value of r2) Å2
<r2> 83.181
(<r2>)1/2 9.120

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.506174
Energy at 298.15K 
HF Energy-190.506174
Nuclear repulsion energy88.224070
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 PBEPBE/6-311+G(3df,2p)
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' 3074 3049 6.97 130.39 0.70 0.83
2 A' 3002 2977 31.14 195.95 0.13 0.22
3 A' 2171 2154 783.83 45.44 0.53 0.69
4 A' 1712 1698 9.17 3.54 0.38 0.56
5 A' 1433 1422 1.04 12.14 0.62 0.76
6 A' 1038 1029 14.69 3.49 0.05 0.10
7 A' 928 921 3.79 40.02 0.11 0.20
8 A' 482 478 9.02 4.24 0.75 0.86
9 A' 167 166 19.28 6.15 0.71 0.83
10 A" 983 975 24.34 1.51 0.75 0.86
11 A" 681 675 9.35 0.25 0.75 0.86
12 A" 263 261 1.11 2.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7967.2 cm-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 7901.9 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 PBEPBE/6-311+G(3df,2p)
ABC
5.34264 0.14424 0.14045

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.984 -1.544 0.000
C2 0.000 -0.649 0.000
C3 -0.332 0.610 0.000
O4 -0.841 1.672 0.000
H5 2.044 -1.264 0.000
H6 0.775 -2.619 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33002.52423.69771.09711.0951
C21.33001.30202.46872.13492.1175
C32.52421.30201.17773.02673.4139
O43.69772.46871.17774.11664.5858
H51.09712.13493.02674.11661.8566
H61.09512.11753.41394.58581.8566

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 147.102 C2 C1 H5 122.904
C2 C1 H6 121.349 C2 C3 O4 169.225
H5 C1 H6 115.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.276      
2 C 0.109      
3 C 0.449      
4 O -0.573      
5 H 0.145      
6 H 0.146      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.767 -1.661 0.000 2.425
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.154 -0.895 0.000
y -0.895 -22.887 0.000
z 0.000 0.000 -23.037
Traceless
 xyz
x 0.808 -0.895 0.000
y -0.895 -0.291 0.000
z 0.000 0.000 -0.517
Polar
3z2-r2-1.034
x2-y20.733
xy-0.895
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.070 -2.668 0.000
y -2.668 9.537 0.000
z 0.000 0.000 3.829


<r2> (average value of r2) Å2
<r2> 80.971
(<r2>)1/2 8.998