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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBE1PBE/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 PBE1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.499031
Energy at 298.15K 
HF Energy-190.499031
Nuclear repulsion energy88.779129
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 PBE1PBE/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 3087 3087 28.41 214.51 0.11 0.20
2 A1 2345 2345 1022.82 48.77 0.50 0.66
3 A1 1818 1818 33.96 2.26 0.44 0.61
4 A1 1477 1477 1.81 11.08 0.59 0.74
5 A1 939 939 5.54 49.92 0.16 0.28
6 B1 1028 1028 25.31 2.32 0.75 0.86
7 B1 660 660 19.86 0.27 0.75 0.86
8 B1 220 220 0.45 1.95 0.75 0.86
9 B2 3157 3157 5.01 133.73 0.75 0.86
10 B2 1063 1063 2.21 0.00 0.75 0.86
11 B2 475 475 8.83 2.69 0.75 0.86
12 B2 115i 115i 14.52 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8076.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8076.9 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 PBE1PBE/6-311+G(3df,2p)
ABC
9.80987 0.14032 0.13834

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.865
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.886
H5 0.000 0.923 -2.443
H6 0.000 -0.923 -2.443

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31132.58363.75161.08921.0892
C21.31131.27232.44022.10272.1027
C32.58361.27231.16803.29353.2935
O43.75162.44021.16804.42674.4267
H51.08922.10273.29354.42671.8467
H61.08922.10273.29354.42671.8467

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 122.038
C2 C1 H6 122.038 C2 C3 O4 180.000
H5 C1 H6 115.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.278      
2 C 0.689      
3 C -0.024      
4 O -0.700      
5 H 0.157      
6 H 0.157      


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 -2.784 2.784
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.785 0.000 0.000
y 0.000 -22.535 0.000
z 0.000 0.000 -21.859
Traceless
 xyz
x -0.588 0.000 0.000
y 0.000 -0.213 0.000
z 0.000 0.000 0.801
Polar
3z2-r21.602
x2-y2-0.250
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.640 0.000 0.000
y 0.000 4.114 0.000
z 0.000 0.000 11.106


<r2> (average value of r2) Å2
<r2> 81.906
(<r2>)1/2 9.050

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBE1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.499648
Energy at 298.15K 
HF Energy-190.499648
Nuclear repulsion energy88.991050
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 PBE1PBE/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' 3170 3170 4.98 116.87 0.71 0.83
2 A' 3094 3094 27.09 176.93 0.12 0.21
3 A' 2274 2274 1038.60 53.07 0.52 0.68
4 A' 1795 1795 11.07 4.87 0.21 0.34
5 A' 1479 1479 0.98 11.07 0.63 0.77
6 A' 1070 1070 17.02 3.21 0.04 0.08
7 A' 959 959 3.29 43.18 0.12 0.21
8 A' 510 510 13.09 4.29 0.75 0.86
9 A' 143 143 22.90 5.21 0.73 0.85
10 A" 1034 1034 24.62 2.25 0.75 0.86
11 A" 702 702 14.69 0.41 0.75 0.86
12 A" 265 265 0.89 2.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8246.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8246.6 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 PBE1PBE/6-311+G(3df,2p)
ABC
5.87260 0.14561 0.14209

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.911 -1.581 0.000
C2 0.000 -0.629 0.000
C3 -0.315 0.622 0.000
O4 -0.773 1.691 0.000
H5 1.980 -1.370 0.000
H6 0.634 -2.633 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31772.52133.67981.08931.0876
C21.31771.28992.44502.11392.1023
C32.52131.28991.16283.03913.3908
O43.67982.44501.16284.11704.5472
H51.08932.11393.03914.11701.8448
H61.08762.10233.39084.54721.8448

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.419 C2 C1 H5 122.575
C2 C1 H6 121.557 C2 C3 O4 170.929
H5 C1 H6 115.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.266      
2 C 0.122      
3 C 0.500      
4 O -0.652      
5 H 0.149      
6 H 0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.727 -1.859 0.000 2.537
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.034 -0.869 0.000
y -0.869 -22.601 0.000
z 0.000 0.000 -22.918
Traceless
 xyz
x 0.726 -0.869 0.000
y -0.869 -0.125 0.000
z 0.000 0.000 -0.601
Polar
3z2-r2-1.201
x2-y20.567
xy-0.869
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.644 -2.509 0.000
y -2.509 9.478 0.000
z 0.000 0.000 3.724


<r2> (average value of r2) Å2
<r2> 80.116
(<r2>)1/2 8.951