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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: BLYP/cc-pVDZ

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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-190.624051
Energy at 298.15K 
HF Energy-190.624051
Nuclear repulsion energy87.195115
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 BLYP/cc-pVDZ
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 2970 2975 35.82 246.80 0.11 0.20
2 A1 2249 2252 682.93 19.10 0.36 0.53
3 A1 1728 1731 26.76 2.94 0.39 0.56
4 A1 1422 1424 4.95 19.94 0.51 0.68
5 A1 900 901 7.71 37.70 0.28 0.43
6 B1 958 960 18.01 0.02 0.75 0.86
7 B1 624 625 12.87 1.04 0.75 0.86
8 B1 229 229 0.07 4.43 0.75 0.86
9 B2 3037 3042 18.17 172.36 0.75 0.86
10 B2 1024 1026 0.93 0.78 0.75 0.86
11 B2 416 416 6.66 1.96 0.75 0.86
12 B2 154i 154i 12.54 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7701.1 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 7713.4 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 BLYP/cc-pVDZ
ABC
9.53283 0.13547 0.13357

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.896
C2 0.000 0.000 -0.564
C3 0.000 0.000 0.727
O4 0.000 0.000 1.922
H5 0.000 0.937 -2.487
H6 0.000 -0.937 -2.487

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33212.62353.81861.10761.1076
C21.33211.29142.48652.13912.1391
C32.62351.29141.19513.34823.3482
O43.81862.48651.19514.50804.5080
H51.10762.13913.34824.50801.8733
H61.10762.13913.34824.50801.8733

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 122.254
C2 C1 H6 122.254 C2 C3 O4 180.000
H5 C1 H6 115.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.042      
2 C 0.112      
3 C -0.183      
4 O -0.068      
5 H 0.048      
6 H 0.048      


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 -2.345 2.345
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.341 0.000 0.000
y 0.000 -22.355 0.000
z 0.000 0.000 -21.498
Traceless
 xyz
x -0.415 0.000 0.000
y 0.000 -0.435 0.000
z 0.000 0.000 0.850
Polar
3z2-r21.699
x2-y20.014
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.123 0.000 0.000
y 0.000 2.975 0.000
z 0.000 0.000 10.528


<r2> (average value of r2) Å2
<r2> 84.129
(<r2>)1/2 9.172

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-190.625820
Energy at 298.15K 
HF Energy-190.625820
Nuclear repulsion energy87.454293
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 BLYP/cc-pVDZ
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' 3069 3073 13.82 142.50 0.67 0.81
2 A' 2989 2993 31.52 184.67 0.13 0.22
3 A' 2129 2133 662.85 27.96 0.38 0.55
4 A' 1688 1691 8.10 1.18 0.68 0.81
5 A' 1420 1423 1.30 20.72 0.54 0.70
6 A' 1032 1033 14.14 5.79 0.16 0.27
7 A' 923 924 3.67 28.87 0.20 0.33
8 A' 478 478 8.71 5.10 0.66 0.79
9 A' 183 184 16.80 6.55 0.74 0.85
10 A" 967 969 16.26 0.22 0.75 0.86
11 A" 688 689 8.64 1.64 0.75 0.86
12 A" 270 271 1.72 5.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7917.4 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 7930.1 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 BLYP/cc-pVDZ
ABC
4.74950 0.14311 0.13892

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.065 -1.495 0.000
C2 0.000 -0.675 0.000
C3 -0.353 0.598 0.000
O4 -0.915 1.645 0.000
H5 2.112 -1.135 0.000
H6 0.935 -2.592 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34382.52803.71141.10701.1046
C21.34381.32142.49352.16142.1328
C32.52801.32141.18763.01343.4404
O43.71142.49351.18764.10964.6227
H51.10702.16143.01344.10961.8721
H61.10462.13283.44044.62271.8721

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 143.081 C2 C1 H5 123.465
C2 C1 H6 120.867 C2 C3 O4 167.247
H5 C1 H6 115.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.089      
2 C -0.171      
3 C 0.077      
4 O -0.062      
5 H 0.030      
6 H 0.038      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.697 -1.232 0.000 2.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.712 -0.998 0.000
y -0.998 -22.521 0.000
z 0.000 0.000 -22.488
Traceless
 xyz
x 0.793 -0.998 0.000
y -0.998 -0.421 0.000
z 0.000 0.000 -0.372
Polar
3z2-r2-0.743
x2-y20.809
xy-0.998
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.270 -2.842 0.000
y -2.842 8.221 0.000
z 0.000 0.000 2.198


<r2> (average value of r2) Å2
<r2> 81.402
(<r2>)1/2 9.022