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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: TPSSh/6-311G**

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/6-311G**
 hartrees
Energy at 0K-190.715244
Energy at 298.15K 
HF Energy-190.715244
Nuclear repulsion energy88.344416
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/6-311G**
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 3065 3065 36.70 221.68 0.13 0.23
2 A1 2317 2317 860.30 30.83 0.38 0.55
3 A1 1784 1784 27.93 0.95 0.63 0.77
4 A1 1490 1490 4.30 16.66 0.55 0.71
5 A1 924 924 7.42 40.33 0.26 0.42
6 B1 1018 1018 22.55 0.47 0.75 0.86
7 B1 649 649 24.05 1.20 0.75 0.86
8 B1 220 220 0.72 3.66 0.75 0.86
9 B2 3130 3130 15.18 147.26 0.75 0.86
10 B2 1067 1067 1.79 0.23 0.75 0.86
11 B2 458 458 12.54 2.08 0.75 0.86
12 B2 144i 144i 19.54 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7988.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7988.6 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/6-311G**
ABC
9.79265 0.13898 0.13704

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.874
C2 0.000 0.000 -0.556
C3 0.000 0.000 0.719
O4 0.000 0.000 1.897
H5 0.000 0.924 -2.454
H6 0.000 -0.924 -2.454

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31802.59313.77061.09111.0911
C21.31801.27512.45262.11102.1110
C32.59311.27511.17753.30493.3049
O43.77062.45261.17754.44774.4477
H51.09112.11103.30494.44771.8483
H61.09112.11103.30494.44771.8483

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 122.112
C2 C1 H6 122.112 C2 C3 O4 180.000
H5 C1 H6 115.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.130      
2 C -0.113      
3 C 0.195      
4 O -0.243      
5 H 0.146      
6 H 0.146      


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 -2.678 2.678
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 2.262 0.000 0.000
y 0.000 2.941 0.000
z 0.000 0.000 10.437


<r2> (average value of r2) Å2
<r2> 82.338
(<r2>)1/2 9.074

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/6-311G**
 hartrees
Energy at 0K-190.716361
Energy at 298.15K 
HF Energy-190.716361
Nuclear repulsion energy88.554864
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/6-311G**
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' 3152 3152 13.04 128.75 0.68 0.81
2 A' 3075 3075 34.12 171.54 0.14 0.25
3 A' 2221 2221 862.37 36.38 0.40 0.57
4 A' 1752 1752 9.24 1.74 0.48 0.65
5 A' 1495 1495 1.37 17.20 0.57 0.72
6 A' 1072 1072 16.38 4.76 0.13 0.24
7 A' 944 944 3.81 33.50 0.19 0.32
8 A' 502 502 12.56 5.29 0.57 0.73
9 A' 163 163 21.44 6.88 0.74 0.85
10 A" 1025 1025 23.45 0.72 0.75 0.86
11 A" 707 707 15.54 2.02 0.75 0.86
12 A" 271 271 1.54 4.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8189.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8189.3 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 TPSSh/6-311G**
ABC
5.32031 0.14537 0.14151

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.990 -1.532 0.000
C2 0.000 -0.648 0.000
C3 -0.336 0.606 0.000
O4 -0.845 1.661 0.000
H5 2.043 -1.245 0.000
H6 0.791 -2.602 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32712.51633.68321.09101.0888
C21.32711.29912.45962.12852.1079
C32.51631.29911.17143.01483.4009
O43.68322.45961.17144.09764.5668
H51.09102.12853.01484.09761.8464
H61.08882.10793.40094.56681.8464

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.718 C2 C1 H5 123.037
C2 C1 H6 121.181 C2 C3 O4 169.223
H5 C1 H6 115.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.157      
2 C -0.214      
3 C 0.322      
4 O -0.233      
5 H 0.139      
6 H 0.144      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.848 -1.570 0.000 2.425
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 5.029 -2.761 0.000
y -2.761 8.464 0.000
z 0.000 0.000 2.333


<r2> (average value of r2) Å2
<r2> 80.192
(<r2>)1/2 8.955