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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: TPSSh/3-21G*

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 TPSSh/3-21G*
 hartrees
Energy at 0K-189.614557
Energy at 298.15K 
HF Energy-189.614557
Nuclear repulsion energy87.661199
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/3-21G*
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 3070 2964 27.57 180.03 0.11 0.19
2 A1 2311 2232 569.26 20.68 0.35 0.51
3 A1 1755 1695 22.61 1.36 0.59 0.74
4 A1 1529 1476 5.97 20.00 0.55 0.71
5 A1 920 889 6.47 35.34 0.30 0.46
6 B1 1022 987 28.20 0.37 0.75 0.86
7 B1 766 740 23.45 3.68 0.75 0.86
8 B1 240 232 0.91 5.18 0.75 0.86
9 B2 3133 3026 16.25 124.51 0.75 0.86
10 B2 1103 1065 0.80 0.10 0.75 0.86
11 B2 523 505 18.11 1.39 0.75 0.86
12 B2 40 39 16.48 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8205.6 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 7924.1 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/3-21G*
ABC
9.76534 0.13717 0.13527

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.882
C2 0.000 0.000 -0.563
C3 0.000 0.000 0.711
O4 0.000 0.000 1.916
H5 0.000 0.925 -2.463
H6 0.000 -0.925 -2.463

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31922.59283.79841.09291.0929
C21.31921.27352.47912.11392.1139
C32.59281.27351.20563.30623.3062
O43.79842.47911.20564.47644.4764
H51.09292.11393.30624.47641.8509
H61.09292.11393.30624.47641.8509

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 122.135
C2 C1 H6 122.135 C2 C3 O4 180.000
H5 C1 H6 115.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.368      
2 C 0.161      
3 C 0.182      
4 O -0.453      
5 H 0.239      
6 H 0.239      


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 -2.723 2.723
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 1.384 0.000 0.000
y 0.000 2.269 0.000
z 0.000 0.000 9.694


<r2> (average value of r2) Å2
<r2> 83.217
(<r2>)1/2 9.122

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/3-21G*
 hartrees
Energy at 0K-189.614557
Energy at 298.15K 
HF Energy-189.614557
Nuclear repulsion energy87.661360
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/3-21G*
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' 3134 3026 16.23 124.47 0.75 0.86
2 A' 3070 2964 27.55 179.99 0.11 0.19
3 A' 2311 2232 569.26 20.69 0.35 0.51
4 A' 1755 1695 22.59 1.36 0.59 0.74
5 A' 1529 1476 5.96 19.99 0.55 0.71
6 A' 1103 1065 0.80 0.10 0.75 0.86
7 A' 920 889 6.48 35.34 0.30 0.46
8 A' 523 505 18.11 1.39 0.75 0.86
9 A' 40 39 16.48 0.02 0.75 0.86
10 A" 1022 987 28.21 0.38 0.75 0.86
11 A" 766 740 23.46 3.68 0.75 0.86
12 A" 240 232 0.91 5.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8205.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 7924.2 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 TPSSh/3-21G*
ABC
9.76395 0.13717 0.13527

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.004 -1.882 0.000
C2 0.000 -0.563 0.000
C3 0.002 0.711 0.000
O4 0.004 1.916 0.000
H5 0.919 -2.466 0.000
H6 -0.932 -2.460 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31922.59283.79841.09281.0928
C21.31921.27352.47912.11372.1138
C32.59281.27351.20563.30683.3054
O43.79842.47911.20564.47714.4754
H51.09282.11373.30684.47711.8510
H61.09282.11383.30544.47541.8510

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.873 C2 C1 H5 122.122
C2 C1 H6 122.132 C2 C3 O4 179.958
H5 C1 H6 115.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.368      
2 C 0.161      
3 C 0.182      
4 O -0.453      
5 H 0.239      
6 H 0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.009 -2.723 0.000 2.723
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 2.269 0.016 0.000
y 0.016 9.693 0.000
z 0.000 0.000 1.384


<r2> (average value of r2) Å2
<r2> 83.216
(<r2>)1/2 9.122