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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-190.623369
Energy at 298.15K 
HF Energy-190.623369
Nuclear repulsion energy87.012020
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 B3LYP/LANL2DZ
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 3098 2978 27.30 185.05 0.12 0.21
2 A1 2291 2203 763.14 48.39 0.32 0.48
3 A1 1728 1661 59.81 0.26 0.72 0.84
4 A1 1485 1428 2.01 17.17 0.63 0.78
5 A1 901 866 10.98 47.73 0.28 0.44
6 B1 1039 999 42.59 2.66 0.75 0.86
7 B1 640 615 24.94 2.97 0.75 0.86
8 B1 231 222 0.85 3.79 0.75 0.86
9 B2 3189 3065 16.57 111.72 0.75 0.86
10 B2 1068 1026 0.27 0.15 0.75 0.86
11 B2 437 420 14.49 2.37 0.75 0.86
12 B2 90 87 21.99 0.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8098.7 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7784.5 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 B3LYP/LANL2DZ
ABC
9.72649 0.13493 0.13309

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.900
C2 0.000 0.000 -0.566
C3 0.000 0.000 0.719
O4 0.000 0.000 1.931
H5 0.000 0.927 -2.479
H6 0.000 -0.927 -2.479

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33402.61903.83081.09321.0932
C21.33401.28492.49682.12592.1259
C32.61901.28491.21183.32973.3297
O43.83082.49681.21184.50624.5062
H51.09322.12593.32974.50621.8546
H61.09322.12593.32974.50621.8546

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 121.981
C2 C1 H6 121.981 C2 C3 O4 180.000
H5 C1 H6 116.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.418      
2 C -0.097      
3 C 0.218      
4 O -0.171      
5 H 0.234      
6 H 0.234      


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 -3.399 3.399
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.844 0.000 0.000
y 0.000 -22.418 0.000
z 0.000 0.000 -22.295
Traceless
 xyz
x -0.488 0.000 0.000
y 0.000 0.152 0.000
z 0.000 0.000 0.336
Polar
3z2-r20.671
x2-y2-0.426
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.859 0.000 0.000
y 0.000 2.527 0.000
z 0.000 0.000 10.739


<r2> (average value of r2) Å2
<r2> 84.582
(<r2>)1/2 9.197

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-190.623369
Energy at 298.15K 
HF Energy-190.623369
Nuclear repulsion energy87.011607
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 B3LYP/LANL2DZ
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' 3189 3066 16.54 111.66 0.75 0.86
2 A' 3098 2978 27.26 184.99 0.12 0.21
3 A' 2291 2202 763.18 48.41 0.32 0.48
4 A' 1728 1660 59.76 0.26 0.72 0.84
5 A' 1485 1428 2.01 17.16 0.64 0.78
6 A' 1068 1027 0.27 0.15 0.75 0.86
7 A' 901 866 10.97 47.73 0.28 0.44
8 A' 437 420 14.49 2.37 0.75 0.86
9 A' 90 87 21.99 0.23 0.75 0.86
10 A" 1039 999 42.60 2.67 0.75 0.86
11 A" 640 615 24.95 2.97 0.75 0.86
12 A" 231 222 0.86 3.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8098.7 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7784.5 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 B3LYP/LANL2DZ
ABC
9.72436 0.13493 0.13309

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.001 -1.900 0.000
C2 0.000 -0.566 0.000
C3 0.000 0.719 0.000
O4 0.001 1.931 0.000
H5 0.926 -2.480 0.000
H6 -0.929 -2.479 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33412.61903.83081.09321.0932
C21.33411.28502.49682.12582.1258
C32.61901.28501.21183.32973.3294
O43.83082.49681.21184.50624.5060
H51.09322.12583.32974.50621.8548
H61.09322.12583.32944.50601.8548

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.969 C2 C1 H5 121.966
C2 C1 H6 121.973 C2 C3 O4 179.971
H5 C1 H6 116.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.419      
2 C -0.097      
3 C 0.218      
4 O -0.171      
5 H 0.234      
6 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.003 -3.399 0.000 3.399
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.417 0.001 0.000
y 0.001 -22.296 0.000
z 0.000 0.000 -22.844
Traceless
 xyz
x 0.153 0.001 0.000
y 0.001 0.334 0.000
z 0.000 0.000 -0.488
Polar
3z2-r2-0.975
x2-y2-0.121
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.527 0.003 0.000
y 0.003 10.739 0.000
z 0.000 0.000 1.859


<r2> (average value of r2) Å2
<r2> 84.583
(<r2>)1/2 9.197