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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/CEP-31G

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 HF/CEP-31G
 hartrees
Energy at 0K-33.116336
Energy at 298.15K 
HF Energy-33.116336
Nuclear repulsion energy43.971100
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 HF/CEP-31G
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 3313 2986 35.75 173.75 0.16 0.28
2 A1 2419 2180 1393.48 132.14 0.32 0.49
3 A1 1851 1669 174.13 7.41 0.22 0.35
4 A1 1591 1434 10.78 18.33 0.69 0.82
5 A1 966 871 18.34 68.04 0.29 0.45
6 B1 1158 1044 31.33 13.10 0.75 0.86
7 B1 699 630 65.83 12.01 0.75 0.86
8 B1 270 243 0.65 7.25 0.75 0.86
9 B2 3408 3072 19.94 117.54 0.75 0.86
10 B2 1147 1034 4.48 0.04 0.75 0.86
11 B2 438 395 33.84 6.55 0.75 0.86
12 B2 126i 114i 43.67 0.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8566.6 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 7721.9 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 HF/CEP-31G
ABC
9.81412 0.13474 0.13292

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.907
C2 0.000 0.000 -0.567
C3 0.000 0.000 0.731
O4 0.000 0.000 1.925
H5 0.000 0.923 -2.472
H6 0.000 -0.923 -2.472

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34042.63863.83291.08231.0823
C21.34041.29822.49252.11722.1172
C32.63861.29821.19433.33393.3339
O43.83292.49251.19434.49374.4937
H51.08232.11723.33394.49371.8463
H61.08232.11723.33394.49371.8463

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 121.468
C2 C1 H6 121.468 C2 C3 O4 180.000
H5 C1 H6 117.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.007      
2 C 0.396      
3 C -0.694      
4 O -0.070      
5 H 0.181      
6 H 0.181      


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 -4.095 4.095
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.294 0.000 0.000
y 0.000 -22.821 0.000
z 0.000 0.000 -23.913
Traceless
 xyz
x 0.074 0.000 0.000
y 0.000 0.782 0.000
z 0.000 0.000 -0.856
Polar
3z2-r2-1.712
x2-y2-0.472
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.806 0.000 0.000
y 0.000 2.254 0.000
z 0.000 0.000 11.433


<r2> (average value of r2) Å2
<r2> 68.731
(<r2>)1/2 8.290

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-33.116949
Energy at 298.15K 
HF Energy-33.116949
Nuclear repulsion energy44.085105
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 HF/CEP-31G
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' 3427 3090 17.94 114.50 0.65 0.79
2 A' 3323 2995 35.17 144.40 0.18 0.30
3 A' 2312 2084 1481.64 132.84 0.39 0.57
4 A' 1853 1670 142.75 13.76 0.27 0.42
5 A' 1613 1454 9.47 21.69 0.66 0.79
6 A' 1161 1046 24.62 7.41 0.20 0.33
7 A' 980 884 6.82 60.79 0.20 0.33
8 A' 468 422 27.62 16.46 0.48 0.65
9 A' 162 146 40.34 13.73 0.58 0.73
10 A" 1205 1086 35.28 18.07 0.75 0.86
11 A" 737 664 48.94 16.91 0.75 0.86
12 A" 286 258 1.11 9.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8763.6 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 7899.5 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 HF/CEP-31G
ABC
6.48882 0.13863 0.13573

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.831 -1.681 0.000
C2 0.000 -0.624 0.000
C3 -0.271 0.662 0.000
O4 -0.714 1.765 0.000
H5 1.908 -1.568 0.000
H6 0.445 -2.691 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34482.58973.77641.08251.0810
C21.34481.31442.49302.12872.1142
C32.58971.31441.18803.11823.4287
O43.77642.49301.18804.24044.6038
H51.08252.12873.11824.24041.8438
H61.08102.11423.42874.60381.8438

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 153.737 C2 C1 H5 122.190
C2 C1 H6 120.894 C2 C3 O4 170.047
H5 C1 H6 116.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.131      
2 C 0.351      
3 C -0.516      
4 O -0.073      
5 H 0.208      
6 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.383 -3.041 0.000 3.863
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.649 -0.486 0.000
y -0.486 -24.525 0.000
z 0.000 0.000 -23.356
Traceless
 xyz
x 1.291 -0.486 0.000
y -0.486 -1.522 0.000
z 0.000 0.000 0.231
Polar
3z2-r20.462
x2-y21.875
xy-0.486
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.238 -2.911 0.000
y -2.911 9.944 0.000
z 0.000 0.000 1.880


<r2> (average value of r2) Å2
<r2> 67.638
(<r2>)1/2 8.224