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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBE/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/cc-pVDZ
 hartrees
Energy at 0K-190.450282
Energy at 298.15K 
HF Energy-190.450282
Nuclear repulsion energy87.329076
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/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 2991 2974 31.71 242.75 0.11 0.20
2 A1 2282 2268 681.24 19.69 0.35 0.52
3 A1 1753 1743 26.90 2.53 0.41 0.58
4 A1 1408 1400 3.22 18.96 0.52 0.68
5 A1 909 904 7.52 37.77 0.27 0.43
6 B1 956 950 20.53 0.04 0.75 0.86
7 B1 628 624 13.99 0.94 0.75 0.86
8 B1 224 223 0.18 4.29 0.75 0.86
9 B2 3065 3047 12.91 165.56 0.75 0.86
10 B2 1012 1006 0.67 0.70 0.75 0.86
11 B2 425 423 7.16 1.97 0.75 0.86
12 B2 147i 146i 13.61 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7753.0 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7708.0 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/cc-pVDZ
ABC
9.51027 0.13590 0.13398

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/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 -0.564
C3 0.000 0.000 0.727
O4 0.000 0.000 1.919
H5 0.000 0.938 -2.484
H6 0.000 -0.938 -2.484

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32972.62043.81221.10791.1079
C21.32971.29072.48252.13652.1365
C32.62041.29071.19193.34453.3445
O43.81222.48251.19194.50104.5010
H51.10792.13653.34454.50101.8755
H61.10792.13653.34454.50101.8755

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 122.176
C2 C1 H6 122.176 C2 C3 O4 180.000
H5 C1 H6 115.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.004      
2 C 0.074      
3 C -0.148      
4 O -0.075      
5 H 0.073      
6 H 0.073      


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 -2.340 2.340
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.374 0.000 0.000
y 0.000 -22.303 0.000
z 0.000 0.000 -21.088
Traceless
 xyz
x -0.678 0.000 0.000
y 0.000 -0.572 0.000
z 0.000 0.000 1.251
Polar
3z2-r22.501
x2-y2-0.071
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.134 0.000 0.000
y 0.000 2.973 0.000
z 0.000 0.000 10.463


<r2> (average value of r2) Å2
<r2> 83.828
(<r2>)1/2 9.156

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-190.451837
Energy at 298.15K 
HF Energy-190.451837
Nuclear repulsion energy87.598308
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/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' 3093 3075 9.67 137.32 0.69 0.82
2 A' 3008 2991 27.73 184.09 0.12 0.22
3 A' 2172 2159 665.94 27.78 0.38 0.55
4 A' 1713 1703 8.83 1.25 0.67 0.80
5 A' 1408 1400 0.90 19.21 0.55 0.71
6 A' 1023 1017 12.33 6.77 0.12 0.21
7 A' 934 928 4.53 28.35 0.21 0.34
8 A' 482 479 8.69 4.91 0.65 0.79
9 A' 177 176 17.15 6.57 0.75 0.86
10 A" 963 958 18.99 0.24 0.75 0.86
11 A" 688 684 9.31 1.54 0.75 0.86
12 A" 267 265 1.51 5.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7963.1 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7917.0 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/cc-pVDZ
ABC
4.83827 0.14335 0.13922

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.050 -1.504 0.000
C2 0.000 -0.670 0.000
C3 -0.350 0.600 0.000
O4 -0.901 1.650 0.000
H5 2.102 -1.157 0.000
H6 0.904 -2.599 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34072.52753.70821.10741.1052
C21.34071.31792.48882.15762.1306
C32.52751.31791.18513.01703.4368
O43.70822.48881.18514.11034.6167
H51.10742.15763.01704.11031.8745
H61.10522.13063.43684.61671.8745

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 143.860 C2 C1 H5 123.323
C2 C1 H6 120.867 C2 C3 O4 167.762
H5 C1 H6 115.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.040      
2 C -0.190      
3 C 0.101      
4 O -0.071      
5 H 0.056      
6 H 0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.702 -1.250 0.000 2.111
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.577 -1.119 0.000
y -1.119 -22.223 0.000
z 0.000 0.000 -22.516
Traceless
 xyz
x 0.793 -1.119 0.000
y -1.119 -0.177 0.000
z 0.000 0.000 -0.616
Polar
3z2-r2-1.233
x2-y20.647
xy-1.119
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.198 -2.809 0.000
y -2.809 8.233 0.000
z 0.000 0.000 2.207


<r2> (average value of r2) Å2
<r2> 81.181
(<r2>)1/2 9.010