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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBE1PBE/daug-cc-pVTZ

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 PBE1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-190.503691
Energy at 298.15K 
HF Energy-190.503691
Nuclear repulsion energy88.738657
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 PBE1PBE/daug-cc-pVTZ
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 3087 3087 28.25 227.50 0.10 0.19
2 A1 2338 2338 1012.37 47.24 0.53 0.69
3 A1 1814 1814 35.58 2.50 0.44 0.62
4 A1 1476 1476 1.86 11.34 0.55 0.71
5 A1 938 938 5.62 51.55 0.15 0.26
6 B1 1027 1027 24.35 1.70 0.75 0.86
7 B1 655 655 19.14 0.18 0.75 0.86
8 B1 219 219 0.52 1.95 0.75 0.86
9 B2 3157 3157 5.15 138.63 0.75 0.86
10 B2 1062 1062 2.28 0.00 0.75 0.86
11 B2 467 467 8.10 2.94 0.75 0.86
12 B2 120i 120i 14.68 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8060.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8060.4 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 PBE1PBE/daug-cc-pVTZ
ABC
9.80187 0.14021 0.13823

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.866
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.887
H5 0.000 0.924 -2.443
H6 0.000 -0.924 -2.443

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31142.58393.75331.08921.0892
C21.31141.27252.44192.10242.1024
C32.58391.27251.16943.29323.2932
O43.75332.44191.16944.42794.4279
H51.08922.10243.29324.42791.8474
H61.08922.10243.29324.42791.8474

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 121.998
C2 C1 H6 121.998 C2 C3 O4 180.000
H5 C1 H6 116.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.796      
2 C 0.876      
3 C 0.434      
4 O -0.998      
5 H 0.242      
6 H 0.242      


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 -2.783 2.783
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.782 0.000 0.000
y 0.000 -22.503 0.000
z 0.000 0.000 -21.830
Traceless
 xyz
x -0.616 0.000 0.000
y 0.000 -0.197 0.000
z 0.000 0.000 0.812
Polar
3z2-r21.625
x2-y2-0.279
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.783 0.000 0.000
y 0.000 4.265 0.000
z 0.000 0.000 11.162


<r2> (average value of r2) Å2
<r2> 81.942
(<r2>)1/2 9.052

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBE1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-190.504337
Energy at 298.15K 
HF Energy-190.504337
Nuclear repulsion energy88.942563
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 PBE1PBE/daug-cc-pVTZ
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' 3170 3170 5.01 121.63 0.71 0.83
2 A' 3094 3094 27.43 190.18 0.11 0.19
3 A' 2267 2267 1029.72 52.70 0.53 0.69
4 A' 1792 1792 11.76 4.49 0.21 0.35
5 A' 1479 1479 1.01 11.50 0.59 0.74
6 A' 1069 1069 17.25 3.04 0.03 0.05
7 A' 958 958 3.29 44.15 0.11 0.20
8 A' 507 507 12.48 4.22 0.74 0.85
9 A' 145 145 22.68 4.78 0.71 0.83
10 A" 1033 1033 24.01 1.79 0.75 0.86
11 A" 699 699 14.32 0.28 0.75 0.86
12 A" 264 264 0.79 2.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8237.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8237.7 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 PBE1PBE/daug-cc-pVTZ
ABC
5.91204 0.14539 0.14190

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.905 -1.586 0.000
C2 0.000 -0.628 0.000
C3 -0.311 0.624 0.000
O4 -0.770 1.694 0.000
H5 1.975 -1.381 0.000
H6 0.621 -2.636 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31782.52263.68291.08931.0875
C21.31781.29032.44652.11382.1015
C32.52261.29031.16423.04113.3905
O43.68292.44651.16424.12214.5478
H51.08932.11383.04114.12211.8456
H61.08752.10153.39054.54781.8456

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.574 C2 C1 H5 122.555
C2 C1 H6 121.487 C2 C3 O4 170.758
H5 C1 H6 115.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.513      
2 C 0.617      
3 C 0.132      
4 O -0.933      
5 H 0.440      
6 H 0.257      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.714 -1.865 0.000 2.532
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.039 -0.852 0.000
y -0.852 -22.579 0.000
z 0.000 0.000 -22.888
Traceless
 xyz
x 0.695 -0.852 0.000
y -0.852 -0.115 0.000
z 0.000 0.000 -0.580
Polar
3z2-r2-1.159
x2-y20.540
xy-0.852
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.732 -2.470 0.000
y -2.470 9.567 0.000
z 0.000 0.000 3.827


<r2> (average value of r2) Å2
<r2> 80.188
(<r2>)1/2 8.955