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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3PW91/6-311+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 B3PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.645543
Energy at 298.15K 
HF Energy-190.645543
Nuclear repulsion energy88.708195
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 B3PW91/6-311+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 3072 2941 30.48 217.28 0.11 0.20
2 A1 2328 2229 984.57 46.54 0.50 0.66
3 A1 1803 1726 33.75 2.30 0.54 0.70
4 A1 1477 1414 2.22 11.34 0.58 0.73
5 A1 933 893 5.81 49.40 0.16 0.28
6 B1 1023 979 24.96 2.20 0.75 0.86
7 B1 656 628 18.94 0.25 0.75 0.86
8 B1 219 210 0.41 1.92 0.75 0.86
9 B2 3140 3006 5.98 135.64 0.75 0.86
10 B2 1062 1017 2.15 0.01 0.75 0.86
11 B2 469 449 8.28 2.59 0.75 0.86
12 B2 121i 116i 14.19 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8030.3 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 7687.4 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 B3PW91/6-311+G(3df,2p)
ABC
9.82191 0.14011 0.13814

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.866
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.888
H5 0.000 0.923 -2.445
H6 0.000 -0.923 -2.445

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31222.58453.75461.08921.0892
C21.31221.27232.44232.10412.1041
C32.58451.27231.17013.29513.2951
O43.75462.44231.17014.43054.4305
H51.08922.10413.29514.43051.8455
H61.08922.10413.29514.43051.8455

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 122.096
C2 C1 H6 122.096 C2 C3 O4 180.000
H5 C1 H6 115.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.315      
2 C 0.811      
3 C -0.140      
4 O -0.687      
5 H 0.165      
6 H 0.165      


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 -2.788 2.788
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.695 0.000 0.000
y 0.000 -22.476 0.000
z 0.000 0.000 -21.867
Traceless
 xyz
x -0.524 0.000 0.000
y 0.000 -0.194 0.000
z 0.000 0.000 0.718
Polar
3z2-r21.437
x2-y2-0.220
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.642 0.000 0.000
y 0.000 4.121 0.000
z 0.000 0.000 11.137


<r2> (average value of r2) Å2
<r2> 81.977
(<r2>)1/2 9.054

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.646245
Energy at 298.15K 
HF Energy-190.646245
Nuclear repulsion energy88.921420
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 B3PW91/6-311+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' 3154 3020 5.81 117.71 0.71 0.83
2 A' 3080 2948 28.66 177.61 0.12 0.21
3 A' 2254 2158 997.58 51.38 0.52 0.68
4 A' 1779 1703 10.74 4.44 0.23 0.37
5 A' 1479 1416 1.05 11.28 0.62 0.77
6 A' 1069 1024 16.75 3.00 0.05 0.09
7 A' 953 912 3.34 42.66 0.12 0.21
8 A' 505 484 12.60 4.22 0.75 0.86
9 A' 148 142 22.22 5.28 0.73 0.84
10 A" 1029 986 24.28 2.13 0.75 0.86
11 A" 700 670 13.79 0.39 0.75 0.86
12 A" 265 254 0.97 2.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8208.4 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 7857.9 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 B3PW91/6-311+G(3df,2p)
ABC
5.80133 0.14554 0.14198

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.922 -1.575 0.000
C2 0.000 -0.631 0.000
C3 -0.318 0.620 0.000
O4 -0.784 1.687 0.000
H5 1.989 -1.354 0.000
H6 0.657 -2.629 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31902.52043.68081.08931.0875
C21.31901.29072.44732.11592.1033
C32.52041.29071.16473.03593.3922
O43.68082.44731.16474.11544.5506
H51.08932.11593.03594.11541.8437
H61.08752.10333.39224.55061.8437

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 149.919 C2 C1 H5 122.666
C2 C1 H6 121.559 C2 C3 O4 170.681
H5 C1 H6 115.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.302      
2 C 0.202      
3 C 0.427      
4 O -0.640      
5 H 0.157      
6 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.739 -1.846 0.000 2.536
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.972 -0.849 0.000
y -0.849 -22.609 0.000
z 0.000 0.000 -22.832
Traceless
 xyz
x 0.749 -0.849 0.000
y -0.849 -0.207 0.000
z 0.000 0.000 -0.542
Polar
3z2-r2-1.084
x2-y20.637
xy-0.849
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.684 -2.532 0.000
y -2.532 9.463 0.000
z 0.000 0.000 3.726


<r2> (average value of r2) Å2
<r2> 80.133
(<r2>)1/2 8.952