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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: TPSSh/cc-pVQZ

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 TPSSh/cc-pVQZ
 hartrees
Energy at 0K-190.748665
Energy at 298.15K 
HF Energy-190.748665
Nuclear repulsion energy88.505217
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 TPSSh/cc-pVQZ
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 3062 3062 34.55 234.25 0.11 0.19
2 A1 2296 2296 897.08 40.22 0.45 0.62
3 A1 1778 1778 30.00 1.56 0.74 0.85
4 A1 1493 1493 3.92 13.36 0.52 0.68
5 A1 923 923 6.40 45.68 0.20 0.33
6 B1 1022 1022 22.69 1.23 0.75 0.86
7 B1 643 643 17.49 0.45 0.75 0.86
8 B1 218 218 0.42 2.55 0.75 0.86
9 B2 3126 3126 9.71 143.86 0.75 0.86
10 B2 1069 1069 2.39 0.09 0.75 0.86
11 B2 448 448 7.37 2.39 0.75 0.86
12 B2 147i 147i 15.42 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7965.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7965.4 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 TPSSh/cc-pVQZ
ABC
9.83277 0.13947 0.13752

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.871
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.718
O4 0.000 0.000 1.893
H5 0.000 0.922 -2.449
H6 0.000 -0.922 -2.449

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31532.58863.76391.08881.0888
C21.31531.27332.44862.10662.1066
C32.58861.27331.17523.29893.2989
O43.76392.44861.17524.43944.4394
H51.08882.10663.29894.43941.8445
H61.08882.10663.29894.43941.8445

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 122.108
C2 C1 H6 122.108 C2 C3 O4 180.000
H5 C1 H6 115.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.231      
2 C -0.162      
3 C 0.258      
4 O -0.281      
5 H 0.208      
6 H 0.208      


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 -2.729 2.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.334 0.000 0.000
y 0.000 3.884 0.000
z 0.000 0.000 11.014


<r2> (average value of r2) Å2
<r2> 82.212
(<r2>)1/2 9.067

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/cc-pVQZ
 hartrees
Energy at 0K-190.749909
Energy at 298.15K 
HF Energy-190.749909
Nuclear repulsion energy88.741571
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 TPSSh/cc-pVQZ
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' 3147 3147 8.78 123.28 0.69 0.82
2 A' 3072 3072 32.03 184.38 0.12 0.21
3 A' 2200 2200 895.90 46.38 0.47 0.64
4 A' 1746 1746 7.68 2.96 0.31 0.47
5 A' 1494 1494 1.27 13.75 0.55 0.71
6 A' 1076 1076 20.45 2.95 0.09 0.17
7 A' 945 945 3.04 37.83 0.14 0.24
8 A' 503 503 11.27 4.39 0.74 0.85
9 A' 170 170 21.74 5.82 0.72 0.84
10 A" 1030 1030 22.18 1.28 0.75 0.86
11 A" 704 704 11.33 0.66 0.75 0.86
12 A" 270 270 1.48 3.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8177.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8177.9 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 TPSSh/cc-pVQZ
ABC
5.28136 0.14615 0.14221

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.997 -1.522 0.000
C2 0.000 -0.650 0.000
C3 -0.337 0.604 0.000
O4 -0.852 1.653 0.000
H5 2.044 -1.223 0.000
H6 0.809 -2.592 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32432.50913.67341.08861.0866
C21.32431.29802.45512.12282.1039
C32.50911.29801.16863.00103.3949
O43.67342.45511.16864.08134.5581
H51.08862.12283.00104.08131.8429
H61.08662.10393.39494.55811.8429

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.208 C2 C1 H5 122.940
C2 C1 H6 121.231 C2 C3 O4 168.903
H5 C1 H6 115.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.277      
2 C -0.255      
3 C 0.342      
4 O -0.240      
5 H 0.222      
6 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.831 -1.606 0.000 2.436
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.783 -2.655 0.000
y -2.655 9.037 0.000
z 0.000 0.000 3.375


<r2> (average value of r2) Å2
<r2> 79.961
(<r2>)1/2 8.942