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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBE/daug-cc-pVDZ

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 PBEPBE/daug-cc-pVDZ
 hartrees
Energy at 0K-190.463157
Energy at 298.15K 
HF Energy-190.463157
Nuclear repulsion energy87.375863
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 PBEPBE/daug-cc-pVDZ
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 2996 2996 37.49 277.05 0.11 0.19
2 A1 2264 2264 771.79 35.21 0.56 0.72
3 A1 1737 1737 34.33 4.36 0.75 0.86
4 A1 1416 1416 2.93 13.57 0.53 0.69
5 A1 903 903 7.17 50.44 0.15 0.26
6 B1 989 989 24.16 0.78 0.75 0.86
7 B1 592 592 13.33 0.06 0.75 0.86
8 B1 201 201 0.55 1.89 0.75 0.86
9 B2 3069 3069 9.73 178.12 0.75 0.86
10 B2 1012 1012 1.53 0.04 0.75 0.86
11 B2 401 401 3.25 2.34 0.75 0.86
12 B2 201i 201i 14.44 0.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7690.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7690.0 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 PBEPBE/daug-cc-pVDZ
ABC
9.56590 0.13600 0.13409

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.894
C2 0.000 0.000 -0.563
C3 0.000 0.000 0.726
O4 0.000 0.000 1.918
H5 0.000 0.935 -2.481
H6 0.000 -0.935 -2.481

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33072.61993.81151.10441.1044
C21.33071.28912.48072.13422.1342
C32.61991.28911.19163.34113.3411
O43.81152.48071.19164.49744.4974
H51.10442.13423.34114.49741.8701
H61.10442.13423.34114.49741.8701

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 122.150
C2 C1 H6 122.150 C2 C3 O4 180.000
H5 C1 H6 115.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.741      
2 C -0.132      
3 C 1.236      
4 O -0.628      
5 H -0.608      
6 H -0.608      


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 -2.711 2.711
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.926 0.000 0.000
y 0.000 -22.824 0.000
z 0.000 0.000 -22.047
Traceless
 xyz
x -0.491 0.000 0.000
y 0.000 -0.337 0.000
z 0.000 0.000 0.828
Polar
3z2-r21.656
x2-y2-0.103
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.922 0.000 0.000
y 0.000 4.508 0.000
z 0.000 0.000 11.769


<r2> (average value of r2) Å2
<r2> 84.183
(<r2>)1/2 9.175

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBE/daug-cc-pVDZ
 hartrees
Energy at 0K-190.465289
Energy at 298.15K 
HF Energy-190.465289
Nuclear repulsion energy87.662106
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 PBEPBE/daug-cc-pVDZ
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' 3101 3101 7.11 135.44 0.71 0.83
2 A' 3015 3015 31.34 211.51 0.11 0.20
3 A' 2148 2148 755.99 46.26 0.53 0.69
4 A' 1699 1699 8.65 4.01 0.30 0.46
5 A' 1418 1418 1.06 12.86 0.58 0.73
6 A' 1029 1029 17.02 4.44 0.03 0.05
7 A' 929 929 3.71 39.25 0.10 0.19
8 A' 481 481 8.15 4.65 0.71 0.83
9 A' 186 186 19.04 6.36 0.67 0.80
10 A" 996 996 24.48 0.95 0.75 0.86
11 A" 679 679 7.33 0.17 0.75 0.86
12 A" 266 266 1.40 2.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7972.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7972.9 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 PBEPBE/daug-cc-pVDZ
ABC
4.79458 0.14372 0.13954

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.060 -1.495 0.000
C2 0.000 -0.672 0.000
C3 -0.351 0.597 0.000
O4 -0.910 1.642 0.000
H5 2.103 -1.133 0.000
H6 0.929 -2.588 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34152.52353.70411.10371.1015
C21.34151.31742.48692.15262.1293
C32.52351.31741.18483.00293.4333
O43.70412.48691.18484.09644.6129
H51.10372.15263.00294.09641.8695
H61.10152.12933.43334.61291.8695

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 143.275 C2 C1 H5 123.079
C2 C1 H6 120.980 C2 C3 O4 167.316
H5 C1 H6 115.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.296      
2 C -0.602      
3 C 1.219      
4 O -0.529      
5 H -0.681      
6 H -0.703      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.875 -1.489 0.000 2.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.157 -0.960 0.000
y -0.960 -23.085 0.000
z 0.000 0.000 -23.109
Traceless
 xyz
x 0.940 -0.960 0.000
y -0.960 -0.452 0.000
z 0.000 0.000 -0.488
Polar
3z2-r2-0.975
x2-y20.928
xy-0.960
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.519 -2.747 0.000
y -2.747 9.483 0.000
z 0.000 0.000 3.995


<r2> (average value of r2) Å2
<r2> 81.435
(<r2>)1/2 9.024