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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-33.979865
Energy at 298.15K 
HF Energy-33.979865
Nuclear repulsion energy43.718322
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/CEP-121G
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 3042 2964 36.45 222.49 0.13 0.23
2 A1 2235 2178 794.79 40.11 0.38 0.55
3 A1 1692 1649 58.68 1.17 0.75 0.86
4 A1 1479 1441 6.59 21.62 0.55 0.71
5 A1 884 862 11.41 49.89 0.24 0.39
6 B1 1029 1003 31.24 0.90 0.75 0.86
7 B1 644 628 22.42 3.87 0.75 0.86
8 B1 265 258 0.06 3.78 0.75 0.86
9 B2 3128 3049 20.47 143.28 0.75 0.86
10 B2 1070 1043 1.16 0.20 0.75 0.86
11 B2 395 385 11.85 2.91 0.75 0.86
12 B2 120 117 19.38 0.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7991.4 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 7787.6 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 B3LYP/CEP-121G
ABC
9.72467 0.13392 0.13210

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.906
C2 0.000 0.000 -0.570
C3 0.000 0.000 0.720
O4 0.000 0.000 1.939
H5 0.000 0.927 -2.487
H6 0.000 -0.927 -2.487

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33682.62593.84541.09441.0944
C21.33681.28912.50862.13042.1304
C32.62591.28911.21953.33843.3384
O43.84542.50861.21954.52274.5227
H51.09442.13043.33844.52271.8547
H61.09442.13043.33844.52271.8547

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 122.075
C2 C1 H6 122.075 C2 C3 O4 180.000
H5 C1 H6 115.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.522      
2 C 0.710      
3 C -0.508      
4 O -0.007      
5 H 0.163      
6 H 0.163      


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 -3.398 3.398
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.850 0.000 0.000
y 0.000 -22.558 0.000
z 0.000 0.000 -22.850
Traceless
 xyz
x -0.146 0.000 0.000
y 0.000 0.293 0.000
z 0.000 0.000 -0.146
Polar
3z2-r2-0.293
x2-y2-0.293
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.147 0.000 0.000
y 0.000 2.846 0.000
z 0.000 0.000 11.399


<r2> (average value of r2) Å2
<r2> 68.771
(<r2>)1/2 8.293

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-33.979865
Energy at 298.15K 
HF Energy-33.979865
Nuclear repulsion energy43.717379
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/CEP-121G
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' 3129 3049 20.45 143.24 0.75 0.86
2 A' 3042 2964 36.42 222.44 0.13 0.23
3 A' 2235 2178 794.44 40.13 0.38 0.55
4 A' 1692 1648 58.76 1.17 0.75 0.86
5 A' 1479 1441 6.60 21.61 0.55 0.71
6 A' 1070 1043 1.16 0.20 0.75 0.86
7 A' 884 861 11.42 49.90 0.24 0.39
8 A' 395 385 11.85 2.91 0.75 0.86
9 A' 120 117 19.37 0.13 0.75 0.86
10 A" 1029 1003 31.24 0.90 0.75 0.86
11 A" 644 628 22.42 3.86 0.75 0.86
12 A" 265 258 0.06 3.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7991.5 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 7787.7 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 B3LYP/CEP-121G
ABC
9.72484 0.13391 0.13209

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.001 -1.906 0.000
C2 0.000 -0.570 0.000
C3 -0.000 0.720 0.000
O4 -0.001 1.939 0.000
H5 0.929 -2.487 0.000
H6 -0.926 -2.488 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33682.62593.84551.09441.0944
C21.33681.28912.50872.13032.1303
C32.62591.28911.21963.33823.3386
O43.84552.50871.21964.52244.5230
H51.09442.13033.33824.52241.8547
H61.09442.13033.33864.52301.8547

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.965 C2 C1 H5 122.072
C2 C1 H6 122.073 C2 C3 O4 179.990
H5 C1 H6 115.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.522      
2 C 0.710      
3 C -0.508      
4 O -0.007      
5 H 0.163      
6 H 0.163      


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 -22.558 -0.001 0.000
y -0.001 -22.850 0.000
z 0.000 0.000 -22.850
Traceless
 xyz
x 0.293 -0.001 0.000
y -0.001 -0.146 0.000
z 0.000 0.000 -0.146
Polar
3z2-r2-0.293
x2-y20.293
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.846 -0.005 0.000
y -0.005 11.399 0.000
z 0.000 0.000 2.147


<r2> (average value of r2) Å2
<r2> 68.773
(<r2>)1/2 8.293