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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.606334
Energy at 298.15K 
HF Energy-189.606334
Nuclear repulsion energy89.793761
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/6-311+G(3df,2p)
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 3247 2950 29.49 159.98 0.11 0.20
2 A1 2456 2231 1799.23 96.04 0.47 0.64
3 A1 1934 1757 49.76 14.65 0.06 0.12
4 A1 1600 1454 2.77 9.11 0.61 0.76
5 A1 990 899 4.38 65.50 0.16 0.28
6 B1 1156 1050 24.52 7.09 0.75 0.86
7 B1 733 666 37.94 1.16 0.75 0.86
8 B1 232 211 0.93 3.32 0.75 0.86
9 B2 3321 3018 4.47 109.17 0.75 0.86
10 B2 1155 1049 5.19 0.00 0.75 0.86
11 B2 554 504 20.05 4.75 0.75 0.86
12 B2 44i 40i 18.31 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8666.4 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7874.3 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/6-311+G(3df,2p)
ABC
9.99333 0.14326 0.14124

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

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 -0.547
C3 0.000 0.000 0.718
O4 0.000 0.000 1.863
H5 0.000 0.915 -2.417
H6 0.000 -0.915 -2.417

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30162.56693.71191.07701.0770
C21.30161.26532.41022.08182.0818
C32.56691.26531.14503.26613.2661
O43.71192.41021.14504.37704.3770
H51.07702.08183.26614.37701.8296
H61.07702.08183.26614.37701.8296

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 121.856
C2 C1 H6 121.856 C2 C3 O4 180.000
H5 C1 H6 116.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.294      
2 C 0.650      
3 C 0.128      
4 O -0.823      
5 H 0.169      
6 H 0.169      


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 -3.093 3.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.099 0.000 0.000
y 0.000 -22.701 0.000
z 0.000 0.000 -22.197
Traceless
 xyz
x -0.650 0.000 0.000
y 0.000 -0.053 0.000
z 0.000 0.000 0.704
Polar
3z2-r21.407
x2-y2-0.398
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.627 0.000 0.000
y 0.000 3.948 0.000
z 0.000 0.000 10.903


<r2> (average value of r2) Å2
<r2> 80.683
(<r2>)1/2 8.982

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.606396
Energy at 298.15K 
HF Energy-189.606396
Nuclear repulsion energy89.915293
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/6-311+G(3df,2p)
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' 3322 3018 5.30 104.29 0.73 0.84
2 A' 3247 2950 30.70 144.25 0.11 0.20
3 A' 2409 2189 1862.90 91.59 0.49 0.66
4 A' 1925 1749 21.62 22.58 0.13 0.23
5 A' 1603 1456 1.45 10.26 0.63 0.77
6 A' 1156 1050 24.20 1.62 0.08 0.15
7 A' 999 907 2.35 61.04 0.13 0.23
8 A' 567 515 25.99 6.13 0.74 0.85
9 A' 68 62 33.57 3.70 0.74 0.85
10 A" 1160 1054 23.90 6.90 0.75 0.86
11 A" 754 685 34.09 1.37 0.75 0.86
12 A" 262 238 0.07 3.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8735.0 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7936.6 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/6-311+G(3df,2p)
ABC
7.29562 0.14616 0.14329

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.713 -1.682 0.000
C2 0.000 -0.590 0.000
C3 -0.253 0.661 0.000
O4 -0.601 1.748 0.000
H5 1.791 -1.664 0.000
H6 0.255 -2.656 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30452.53453.67281.07761.0764
C21.30451.27612.41342.08822.0818
C32.53451.27611.14093.09553.3556
O43.67282.41341.14094.16634.4859
H51.07762.08823.09554.16631.8284
H61.07642.08183.35564.48591.8284

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 158.288 C2 C1 H5 122.185
C2 C1 H6 121.645 C2 C3 O4 173.686
H5 C1 H6 116.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.270      
2 C 0.185      
3 C 0.553      
4 O -0.796      
5 H 0.168      
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
  1.560 -2.434 0.000 2.891
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.411 -0.716 0.000
y -0.716 -22.648 0.000
z 0.000 0.000 -23.184
Traceless
 xyz
x 0.505 -0.716 0.000
y -0.716 0.150 0.000
z 0.000 0.000 -0.654
Polar
3z2-r2-1.309
x2-y20.237
xy-0.716
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.945 -2.150 0.000
y -2.150 9.905 0.000
z 0.000 0.000 3.679


<r2> (average value of r2) Å2
<r2> 79.744
(<r2>)1/2 8.930