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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-33.209379
Energy at 298.15K 
HF Energy-33.209379
Nuclear repulsion energy44.336700
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 3314 2976 40.38 155.63 0.17 0.28
2 A1 2510 2254 1803.42 102.48 0.33 0.50
3 A1 1950 1751 82.13 12.37 0.24 0.39
4 A1 1586 1424 5.70 12.49 0.70 0.83
5 A1 991 890 7.11 62.52 0.29 0.45
6 B1 1123 1009 24.52 9.66 0.75 0.86
7 B1 728 654 59.31 5.79 0.75 0.86
8 B1 274 246 1.00 7.75 0.75 0.86
9 B2 3397 3051 17.52 106.07 0.75 0.86
10 B2 1117 1003 6.24 0.03 0.75 0.86
11 B2 487 438 29.40 6.99 0.75 0.86
12 B2 184i 165i 41.50 0.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8646.3 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 7764.4 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 HF/CEP-31G*
ABC
9.77648 0.13675 0.13486

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 -1.897
C2 0.000 0.000 -0.560
C3 0.000 0.000 0.738
O4 0.000 0.000 1.905
H5 0.000 0.925 -2.463
H6 0.000 -0.925 -2.463

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33672.63483.80121.08451.0845
C21.33671.29822.46452.11582.1158
C32.63481.29821.16633.33203.3320
O43.80122.46451.16634.46434.4643
H51.08452.11583.33204.46431.8498
H61.08452.11583.33204.46431.8498

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 121.476
C2 C1 H6 121.476 C2 C3 O4 180.000
H5 C1 H6 117.047
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 -0.058      
2 C 0.532      
3 C -0.809      
4 O -0.058      
5 H 0.197      
6 H 0.197      


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 -3.251 3.251
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.995 0.000 0.000
y 0.000 -22.565 0.000
z 0.000 0.000 -21.921
Traceless
 xyz
x -0.752 0.000 0.000
y 0.000 -0.107 0.000
z 0.000 0.000 0.859
Polar
3z2-r21.719
x2-y2-0.430
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.084 0.000 0.000
y 0.000 2.556 0.000
z 0.000 0.000 10.866


<r2> (average value of r2) Å2
<r2> 67.478
(<r2>)1/2 8.215

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-33.214764
Energy at 298.15K 
HF Energy-33.214764
Nuclear repulsion energy44.732445
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' 3412 3064 17.88 84.88 0.65 0.79
2 A' 3324 2985 48.84 90.52 0.21 0.35
3 A' 2319 2083 1799.16 74.82 0.37 0.54
4 A' 1851 1662 40.60 55.75 0.30 0.46
5 A' 1603 1440 9.17 31.18 0.59 0.74
6 A' 1149 1032 69.50 5.54 0.33 0.50
7 A' 999 897 26.81 35.38 0.11 0.19
8 A' 604 542 29.97 10.56 0.67 0.80
9 A' 192 173 43.10 9.99 0.73 0.84
10 A" 1163 1044 28.48 12.10 0.75 0.86
11 A" 810 727 22.70 7.03 0.75 0.86
12 A" 325 292 12.08 10.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8875.5 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 7970.2 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
3.26829 0.15236 0.14557

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 0.152 -1.767 0.000
C2 -0.494 -0.580 0.000
C3 0.000 0.681 0.000
O4 0.155 1.820 0.000
H5 1.231 -1.870 0.000
H6 -0.413 -2.691 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.35132.45273.58741.08441.0834
C21.35131.35472.48692.15452.1125
C32.45271.35471.14982.83283.3975
O43.58742.48691.14983.84444.5473
H51.08442.15452.83283.84441.8384
H61.08342.11253.39754.54731.8384

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 130.026 C2 C1 H5 124.029
C2 C1 H6 119.976 C2 C3 O4 166.327
H5 C1 H6 115.995
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 -0.402      
2 C 0.215      
3 C -0.172      
4 O -0.034      
5 H 0.211      
6 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.703 -1.959 0.000 2.596
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.989 -1.713 0.000
y -1.713 -21.979 0.000
z 0.000 0.000 -23.274
Traceless
 xyz
x -1.363 -1.713 0.000
y -1.713 1.653 0.000
z 0.000 0.000 -0.290
Polar
3z2-r2-0.580
x2-y2-2.010
xy-1.713
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.126 0.032 0.000
y 0.032 9.874 0.000
z 0.000 0.000 2.299


<r2> (average value of r2) Å2
<r2> 63.631
(<r2>)1/2 7.977