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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-189.615702
Energy at 298.15K 
HF Energy-189.615702
Nuclear repulsion energy89.770835
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/Def2TZVPP
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 3250 2946 29.17 167.05 0.12 0.21
2 A1 2456 2226 1762.60 86.69 0.43 0.60
3 A1 1935 1754 50.81 10.94 0.11 0.20
4 A1 1600 1450 2.73 10.36 0.58 0.73
5 A1 991 898 4.56 60.46 0.21 0.34
6 B1 1156 1047 22.68 5.32 0.75 0.86
7 B1 730 661 44.94 2.10 0.75 0.86
8 B1 232 211 1.20 4.28 0.75 0.86
9 B2 3325 3014 5.63 108.12 0.75 0.86
10 B2 1156 1048 5.67 0.04 0.75 0.86
11 B2 550 498 24.52 4.61 0.75 0.86
12 B2 28i 26i 21.54 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8675.3 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 7863.3 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/Def2TZVPP
ABC
9.99251 0.14319 0.14117

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.849
C2 0.000 0.000 -0.548
C3 0.000 0.000 0.718
O4 0.000 0.000 1.864
H5 0.000 0.915 -2.417
H6 0.000 -0.915 -2.417

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30162.56743.71291.07681.0768
C21.30161.26572.41132.08152.0815
C32.56741.26571.14553.26613.2661
O43.71292.41131.14554.37764.3776
H51.07682.08153.26614.37761.8297
H61.07682.08153.26614.37761.8297

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 121.834
C2 C1 H6 121.834 C2 C3 O4 180.000
H5 C1 H6 116.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.035      
2 C -0.325      
3 C 0.393      
4 O -0.305      
5 H 0.100      
6 H 0.100      


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 -3.053 3.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.025 0.000 0.000
y 0.000 -22.641 0.000
z 0.000 0.000 -22.056
Traceless
 xyz
x -0.677 0.000 0.000
y 0.000 -0.100 0.000
z 0.000 0.000 0.777
Polar
3z2-r21.554
x2-y2-0.384
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.089 0.000 0.000
y 0.000 3.468 0.000
z 0.000 0.000 10.719


<r2> (average value of r2) Å2
<r2> 80.657
(<r2>)1/2 8.981

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-189.615723
Energy at 298.15K 
HF Energy-189.615723
Nuclear repulsion energy89.851690
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/Def2TZVPP
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' 3325 3014 6.28 107.23 0.73 0.85
2 A' 3249 2945 30.32 155.60 0.12 0.21
3 A' 2425 2198 1807.42 85.05 0.44 0.61
4 A' 1930 1750 31.83 15.18 0.17 0.30
5 A' 1602 1452 1.81 11.43 0.56 0.72
6 A' 1156 1047 17.35 2.17 0.10 0.18
7 A' 997 904 2.77 57.48 0.18 0.31
8 A' 558 506 26.47 6.16 0.65 0.79
9 A' 51 46 30.39 3.40 0.65 0.79
10 A" 1157 1049 22.43 5.54 0.75 0.86
11 A" 744 675 41.63 2.38 0.75 0.86
12 A" 252 228 0.03 4.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8722.7 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 7906.3 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/Def2TZVPP
ABC
8.09665 0.14503 0.14248

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.586 -1.739 0.000
C2 0.000 -0.575 0.000
C3 -0.207 0.681 0.000
O4 -0.494 1.787 0.000
H5 1.658 -1.840 0.000
H6 0.021 -2.656 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30332.54663.68791.07741.0764
C21.30331.27272.41312.08592.0810
C32.54661.27271.14283.13603.3445
O43.68792.41311.14284.21784.4726
H51.07742.08593.13604.21781.8289
H61.07642.08103.34454.47261.8289

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 162.652 C2 C1 H5 122.081
C2 C1 H6 121.678 C2 C3 O4 174.797
H5 C1 H6 116.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.009      
2 C -0.326      
3 C 0.418      
4 O -0.301      
5 H 0.099      
6 H 0.101      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.316 -2.612 0.000 2.924
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.445 -0.627 0.000
y -0.627 -22.401 0.000
z 0.000 0.000 -23.062
Traceless
 xyz
x 0.287 -0.627 0.000
y -0.627 0.352 0.000
z 0.000 0.000 -0.639
Polar
3z2-r2-1.278
x2-y2-0.043
xy-0.627
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.217 -1.916 0.000
y -1.916 10.026 0.000
z 0.000 0.000 3.124


<r2> (average value of r2) Å2
<r2> 80.058
(<r2>)1/2 8.948