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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at HF/TZVP
 hartrees
Energy at 0K-189.601965
Energy at 298.15K 
HF Energy-189.601965
Nuclear repulsion energy89.807247
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/TZVP
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 3254 2956 28.80 166.21 0.14 0.24
2 A1 2472 2246 1798.89 86.54 0.43 0.60
3 A1 1943 1766 53.48 11.35 0.11 0.20
4 A1 1601 1455 3.56 11.99 0.64 0.78
5 A1 997 906 5.76 61.63 0.23 0.37
6 B1 1163 1057 19.93 4.07 0.75 0.86
7 B1 719 653 58.76 3.81 0.75 0.86
8 B1 231 210 1.88 5.12 0.75 0.86
9 B2 3330 3025 6.56 112.39 0.75 0.86
10 B2 1159 1053 6.49 0.06 0.75 0.86
11 B2 545 495 34.43 4.30 0.75 0.86
12 B2 55 50 28.41 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8734.5 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7936.2 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/TZVP
ABC
9.97230 0.14339 0.14135

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.848
C2 0.000 0.000 -0.547
C3 0.000 0.000 0.717
O4 0.000 0.000 1.863
H5 0.000 0.916 -2.417
H6 0.000 -0.916 -2.417

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30092.56423.71051.07811.0781
C21.30091.26342.40972.08202.0820
C32.56421.26341.14633.26433.2643
O43.71052.40971.14634.37634.3763
H51.07812.08203.26434.37631.8316
H61.07812.08203.26434.37631.8316

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 121.850
C2 C1 H6 121.850 C2 C3 O4 180.000
H5 C1 H6 116.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.104      
2 C -0.249      
3 C 0.452      
4 O -0.352      
5 H 0.127      
6 H 0.127      


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 -3.189 3.189
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.020 0.000 0.000
y 0.000 -22.674 0.000
z 0.000 0.000 -22.405
Traceless
 xyz
x -0.481 0.000 0.000
y 0.000 0.039 0.000
z 0.000 0.000 0.442
Polar
3z2-r20.884
x2-y2-0.347
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.572 0.000 0.000
y 0.000 3.028 0.000
z 0.000 0.000 10.750


<r2> (average value of r2) Å2
<r2> 80.655
(<r2>)1/2 8.981

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/TZVP
 hartrees
Energy at 0K-189.601965
Energy at 298.15K 
HF Energy-189.601965
Nuclear repulsion energy89.806731
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/TZVP
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' 3330 3025 6.57 112.40 0.75 0.86
2 A' 3254 2956 28.80 166.21 0.14 0.24
3 A' 2472 2246 1798.90 86.55 0.43 0.60
4 A' 1943 1766 53.51 11.35 0.11 0.20
5 A' 1601 1455 3.56 11.99 0.64 0.78
6 A' 1159 1053 6.49 0.06 0.75 0.86
7 A' 997 906 5.77 61.64 0.23 0.37
8 A' 545 495 34.42 4.30 0.75 0.86
9 A' 55 50 28.41 0.00 0.75 0.86
10 A" 1163 1057 19.93 4.06 0.75 0.86
11 A" 719 653 58.76 3.81 0.75 0.86
12 A" 231 210 1.88 5.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8734.7 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7936.3 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/TZVP
ABC
9.97337 0.14338 0.14135

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -1.848 0.000
C2 0.000 -0.547 0.000
C3 -0.000 0.716 0.000
O4 -0.000 1.863 0.000
H5 0.916 -2.417 0.000
H6 -0.916 -2.417 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30092.56423.71051.07811.0781
C21.30091.26342.40972.08212.0820
C32.56421.26341.14633.26433.2643
O43.71052.40971.14634.37644.3764
H51.07812.08213.26434.37641.8315
H61.07812.08203.26434.37641.8315

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.997 C2 C1 H5 121.855
C2 C1 H6 121.854 C2 C3 O4 179.998
H5 C1 H6 116.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.104      
2 C -0.249      
3 C 0.452      
4 O -0.352      
5 H 0.127      
6 H 0.127      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 -3.189 0.000 3.189
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.674 -0.000 0.000
y -0.000 -22.404 0.000
z 0.000 0.000 -23.021
Traceless
 xyz
x 0.039 -0.000 0.000
y -0.000 0.443 0.000
z 0.000 0.000 -0.481
Polar
3z2-r2-0.963
x2-y2-0.269
xy-0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.028 -0.000 0.000
y -0.000 10.751 0.000
z 0.000 0.000 2.572


<r2> (average value of r2) Å2
<r2> 80.656
(<r2>)1/2 8.981