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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBE1PBE/STO-3G

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 PBE1PBE/STO-3G
 hartrees
Energy at 0K-187.966354
Energy at 298.15K 
HF Energy-187.966354
Nuclear repulsion energy86.910914
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 PBE1PBE/STO-3G
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 3353 2958 6.55 87.78 0.13 0.23
2 A1 2455 2165 378.04 24.71 0.33 0.49
3 A1 1890 1667 5.61 1.36 0.74 0.85
4 A1 1610 1421 0.55 23.71 0.68 0.81
5 A1 967 853 0.50 25.41 0.31 0.47
6 B1 1033 911 13.67 0.00 0.75 0.86
7 B1 631 557 7.38 2.71 0.75 0.86
8 B1 231 204 0.00 1.85 0.75 0.86
9 B2 3483 3073 0.05 68.83 0.75 0.86
10 B2 1142 1007 0.79 0.00 0.75 0.86
11 B2 378 333 8.35 0.61 0.75 0.86
12 B2 65i 57i 10.17 0.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8554.0 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 7545.5 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 PBE1PBE/STO-3G
ABC
9.70750 0.13499 0.13314

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.891
C2 0.000 0.000 -0.572
C3 0.000 0.000 0.711
O4 0.000 0.000 1.936
H5 0.000 0.928 -2.489
H6 0.000 -0.928 -2.489

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31852.60143.82661.10451.1045
C21.31851.28292.50812.13012.1301
C32.60141.28291.22523.33203.3320
O43.82662.50811.22524.52164.5216
H51.10452.13013.33204.52161.8564
H61.10452.13013.33204.52161.8564

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 122.823
C2 C1 H6 122.823 C2 C3 O4 180.000
H5 C1 H6 114.354
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.121      
2 C -0.091      
3 C 0.135      
4 O -0.119      
5 H 0.098      
6 H 0.098      


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 -1.492 1.492
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.275 0.000 0.000
y 0.000 -20.288 0.000
z 0.000 0.000 -19.850
Traceless
 xyz
x -0.206 0.000 0.000
y 0.000 -0.226 0.000
z 0.000 0.000 0.432
Polar
3z2-r20.864
x2-y20.013
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.641 0.000 0.000
y 0.000 1.119 0.000
z 0.000 0.000 7.238


<r2> (average value of r2) Å2
<r2> 83.122
(<r2>)1/2 9.117

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-187.966412
Energy at 298.15K 
HF Energy-187.966412
Nuclear repulsion energy86.930884
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 PBE1PBE/STO-3G
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' 3489 3078 0.23 67.43 0.73 0.84
2 A' 3356 2961 7.38 82.74 0.13 0.23
3 A' 2414 2129 362.08 25.98 0.33 0.50
4 A' 1884 1662 8.71 1.19 0.68 0.81
5 A' 1608 1418 0.96 23.75 0.68 0.81
6 A' 1137 1003 3.07 0.48 0.15 0.26
7 A' 972 858 0.27 23.84 0.28 0.44
8 A' 388 342 8.27 0.99 0.64 0.78
9 A' 89 79 10.43 1.31 0.75 0.86
10 A" 1031 909 14.08 0.05 0.75 0.86
11 A" 656 578 6.08 3.12 0.75 0.86
12 A" 240 212 0.19 2.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8632.2 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 7614.5 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 PBE1PBE/STO-3G
ABC
8.14147 0.13637 0.13412

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.538 -1.801 0.000
C2 0.000 -0.594 0.000
C3 -0.160 0.687 0.000
O4 -0.479 1.868 0.000
H5 1.629 -1.976 0.000
H6 -0.072 -2.720 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32092.58323.80701.10491.1032
C21.32091.29072.50852.13622.1266
C32.58321.29071.22393.20763.4073
O43.80702.50851.22394.38404.6057
H51.10492.13623.20764.38401.8566
H61.10322.12663.40734.60571.8566

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 163.057 C2 C1 H5 123.182
C2 C1 H6 122.367 C2 C3 O4 171.998
H5 C1 H6 114.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.124      
2 C -0.093      
3 C 0.138      
4 O -0.117      
5 H 0.097      
6 H 0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.673 -1.300 0.000 1.464
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.173 -0.394 0.000
y -0.394 -20.037 0.000
z 0.000 0.000 -20.290
Traceless
 xyz
x -0.010 -0.394 0.000
y -0.394 0.195 0.000
z 0.000 0.000 -0.185
Polar
3z2-r2-0.369
x2-y2-0.137
xy-0.394
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.567 -1.445 0.000
y -1.445 6.784 0.000
z 0.000 0.000 0.656


<r2> (average value of r2) Å2
<r2> 82.598
(<r2>)1/2 9.088