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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3PW91/daug-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 B3PW91/daug-cc-pVTZ
 hartrees
Energy at 0K-190.650494
Energy at 298.15K 
HF Energy-190.650494
Nuclear repulsion energy88.668589
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/daug-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 3073 3073 30.36 231.80 0.10 0.19
2 A1 2321 2321 974.71 45.25 0.53 0.69
3 A1 1800 1800 35.29 2.59 0.55 0.71
4 A1 1476 1476 2.31 11.65 0.54 0.70
5 A1 932 932 5.88 51.03 0.15 0.26
6 B1 1022 1022 23.90 1.59 0.75 0.86
7 B1 649 649 18.33 0.17 0.75 0.86
8 B1 219 219 0.47 1.92 0.75 0.86
9 B2 3141 3141 6.29 142.27 0.75 0.86
10 B2 1062 1062 2.23 0.00 0.75 0.86
11 B2 460 460 7.63 2.84 0.75 0.86
12 B2 125i 125i 14.42 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8014.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8014.8 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 B3PW91/daug-cc-pVTZ
ABC
9.81494 0.14000 0.13803

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.867
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.718
O4 0.000 0.000 1.889
H5 0.000 0.923 -2.445
H6 0.000 -0.923 -2.445

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31232.58473.75631.08921.0892
C21.31231.27252.44402.10382.1038
C32.58471.27251.17153.29483.2948
O43.75632.44401.17154.43164.4316
H51.08922.10383.29484.43161.8462
H61.08922.10383.29484.43161.8462

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 122.060
C2 C1 H6 122.060 C2 C3 O4 180.000
H5 C1 H6 115.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.800      
2 C 0.748      
3 C 0.701      
4 O -1.104      
5 H 0.227      
6 H 0.227      


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 -2.783 2.783
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.681 0.000 0.000
y 0.000 -22.432 0.000
z 0.000 0.000 -21.838
Traceless
 xyz
x -0.546 0.000 0.000
y 0.000 -0.172 0.000
z 0.000 0.000 0.718
Polar
3z2-r21.437
x2-y2-0.249
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.774 0.000 0.000
y 0.000 4.263 0.000
z 0.000 0.000 11.192


<r2> (average value of r2) Å2
<r2> 82.006
(<r2>)1/2 9.056

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3PW91/daug-cc-pVTZ
 hartrees
Energy at 0K-190.651217
Energy at 298.15K 
HF Energy-190.651217
Nuclear repulsion energy88.872549
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/daug-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' 3156 3156 5.96 123.92 0.70 0.83
2 A' 3081 3081 29.06 192.40 0.11 0.20
3 A' 2247 2247 988.86 51.30 0.53 0.69
4 A' 1777 1777 11.51 4.10 0.25 0.39
5 A' 1478 1478 1.10 11.79 0.58 0.73
6 A' 1069 1069 16.95 2.84 0.03 0.06
7 A' 952 952 3.35 43.67 0.11 0.20
8 A' 502 502 11.97 4.16 0.74 0.85
9 A' 150 150 22.01 4.90 0.71 0.83
10 A" 1028 1028 23.61 1.70 0.75 0.86
11 A" 696 696 13.49 0.27 0.75 0.86
12 A" 265 265 0.85 2.48 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8199.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8199.7 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/daug-cc-pVTZ
ABC
5.85865 0.14529 0.14177

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.914 -1.581 0.000
C2 0.000 -0.630 0.000
C3 -0.313 0.622 0.000
O4 -0.778 1.692 0.000
H5 1.982 -1.369 0.000
H6 0.639 -2.633 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31902.52203.68441.08921.0874
C21.31901.29092.44872.11562.1026
C32.52201.29091.16623.03893.3918
O43.68442.44871.16624.12204.5512
H51.08922.11563.03894.12201.8444
H61.08742.10263.39184.55121.8444

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.171 C2 C1 H5 122.645
C2 C1 H6 121.497 C2 C3 O4 170.510
H5 C1 H6 115.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.500      
2 C 0.451      
3 C 0.378      
4 O -1.033      
5 H 0.449      
6 H 0.255      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.721 -1.854 0.000 2.530
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.974 -0.828 0.000
y -0.828 -22.577 0.000
z 0.000 0.000 -22.790
Traceless
 xyz
x 0.710 -0.828 0.000
y -0.828 -0.195 0.000
z 0.000 0.000 -0.515
Polar
3z2-r2-1.029
x2-y20.603
xy-0.828
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.760 -2.492 0.000
y -2.492 9.559 0.000
z 0.000 0.000 3.819


<r2> (average value of r2) Å2
<r2> 80.211
(<r2>)1/2 8.956