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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: TPSSh/aug-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/aug-cc-pVQZ
 hartrees
Energy at 0K-190.749376
Energy at 298.15K 
HF Energy-190.749376
Nuclear repulsion energy88.498813
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/aug-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 34.61 239.68 0.11 0.19
2 A1 2294 2294 914.65 44.82 0.53 0.69
3 A1 1777 1777 32.82 2.90 0.63 0.77
4 A1 1493 1493 4.06 11.94 0.53 0.70
5 A1 922 922 6.55 50.80 0.15 0.26
6 B1 1023 1023 23.05 1.53 0.75 0.86
7 B1 641 641 16.52 0.16 0.75 0.86
8 B1 218 218 0.48 1.88 0.75 0.86
9 B2 3127 3127 8.90 149.75 0.75 0.86
10 B2 1069 1069 2.60 0.01 0.75 0.86
11 B2 447 447 6.19 2.64 0.75 0.86
12 B2 148i 148i 14.85 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7962.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7962.9 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/aug-cc-pVQZ
ABC
9.83124 0.13946 0.13751

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-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
C11.31542.58873.76411.08881.0888
C21.31541.27342.44882.10662.1066
C32.58871.27341.17543.29893.2989
O43.76412.44881.17544.43964.4396
H51.08882.10663.29894.43961.8447
H61.08882.10663.29894.43961.8447

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 122.100
C2 C1 H6 122.100 C2 C3 O4 180.000
H5 C1 H6 115.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.838      
2 C 0.200      
3 C 0.044      
4 O -0.351      
5 H 0.472      
6 H 0.472      


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 -2.768 2.768
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 3.791 0.000 0.000
y 0.000 4.296 0.000
z 0.000 0.000 11.270


<r2> (average value of r2) Å2
<r2> 82.280
(<r2>)1/2 9.071

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/aug-cc-pVQZ
 hartrees
Energy at 0K-190.750643
Energy at 298.15K 
HF Energy-190.750643
Nuclear repulsion energy88.736949
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/aug-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' 3148 3148 7.89 123.75 0.70 0.82
2 A' 3073 3073 32.16 190.01 0.11 0.20
3 A' 2197 2197 918.63 52.10 0.52 0.69
4 A' 1745 1745 7.95 4.52 0.22 0.36
5 A' 1494 1494 1.38 12.46 0.57 0.73
6 A' 1076 1076 21.37 2.67 0.05 0.09
7 A' 945 945 3.10 42.48 0.10 0.19
8 A' 503 503 11.04 4.34 0.74 0.85
9 A' 170 170 22.19 5.62 0.70 0.82
10 A" 1030 1030 22.85 1.71 0.75 0.86
11 A" 703 703 10.59 0.26 0.75 0.86
12 A" 270 270 1.35 2.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8176.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8176.6 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 TPSSh/aug-cc-pVQZ
ABC
5.26498 0.14617 0.14222

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.999 -1.520 0.000
C2 0.000 -0.650 0.000
C3 -0.338 0.603 0.000
O4 -0.854 1.652 0.000
H5 2.045 -1.219 0.000
H6 0.814 -2.591 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32442.50873.67311.08861.0866
C21.32441.29822.45532.12282.1040
C32.50871.29821.16882.99953.3949
O43.67312.45531.16884.07964.5583
H51.08862.12282.99954.07961.8432
H61.08662.10403.39494.55831.8432

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.099 C2 C1 H5 122.918
C2 C1 H6 121.225 C2 C3 O4 168.867
H5 C1 H6 115.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.028      
2 C -0.077      
3 C 0.297      
4 O -0.347      
5 H 0.627      
6 H 0.528      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.846 -1.631 0.000 2.464
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 6.079 -2.607 0.000
y -2.607 9.306 0.000
z 0.000 0.000 3.851


<r2> (average value of r2) Å2
<r2> 80.012
(<r2>)1/2 8.945