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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBE1PBE/6-31G

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 PBE1PBE/6-31G
 hartrees
Energy at 0K-190.372069
Energy at 298.15K 
HF Energy-190.372069
Nuclear repulsion energy87.732389
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/6-31G
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 3125 2987 24.27 198.26 0.11 0.20
2 A1 2346 2242 738.51 28.96 0.34 0.51
3 A1 1783 1705 52.31 0.77 0.66 0.80
4 A1 1515 1448 4.77 21.31 0.52 0.68
5 A1 932 891 10.71 41.09 0.29 0.44
6 B1 1051 1005 33.81 0.43 0.75 0.86
7 B1 631 603 21.55 4.53 0.75 0.86
8 B1 238 227 0.05 4.39 0.75 0.86
9 B2 3202 3061 12.72 128.68 0.75 0.86
10 B2 1095 1047 0.57 0.08 0.75 0.86
11 B2 397 380 12.95 1.50 0.75 0.86
12 B2 56 54 17.21 0.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8185.6 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 7824.6 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 PBE1PBE/6-31G
ABC
9.82580 0.13726 0.13537

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G

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 -0.562
C3 0.000 0.000 0.714
O4 0.000 0.000 1.914
H5 0.000 0.923 -2.465
H6 0.000 -0.923 -2.465

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31932.59533.79601.09121.0912
C21.31931.27602.47672.11402.1140
C32.59531.27601.20073.30923.3092
O43.79602.47671.20074.47494.4749
H51.09122.11403.30924.47491.8452
H61.09122.11403.30924.47491.8452

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 122.277
C2 C1 H6 122.277 C2 C3 O4 180.000
H5 C1 H6 115.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.326      
2 C 0.188      
3 C 0.078      
4 O -0.341      
5 H 0.201      
6 H 0.201      


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 -3.217 3.217
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.370 0.000 0.000
y 0.000 -22.159 0.000
z 0.000 0.000 -22.433
Traceless
 xyz
x -0.074 0.000 0.000
y 0.000 0.242 0.000
z 0.000 0.000 -0.168
Polar
3z2-r2-0.336
x2-y2-0.210
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.605 0.000 0.000
y 0.000 2.473 0.000
z 0.000 0.000 10.363


<r2> (average value of r2) Å2
<r2> 83.305
(<r2>)1/2 9.127

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBE1PBE/6-31G
 hartrees
Energy at 0K-190.372069
Energy at 298.15K 
HF Energy-190.372069
Nuclear repulsion energy87.732279
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/6-31G
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' 3202 3061 12.71 128.65 0.75 0.86
2 A' 3125 2987 24.25 198.23 0.11 0.20
3 A' 2346 2242 738.45 28.97 0.34 0.51
4 A' 1783 1705 52.31 0.76 0.66 0.80
5 A' 1515 1448 4.77 21.30 0.52 0.68
6 A' 1095 1047 0.57 0.08 0.75 0.86
7 A' 932 891 10.72 41.09 0.29 0.44
8 A' 397 380 12.95 1.50 0.75 0.86
9 A' 56 54 17.21 0.20 0.75 0.86
10 A" 1051 1005 33.81 0.43 0.75 0.86
11 A" 631 603 21.56 4.53 0.75 0.86
12 A" 238 227 0.05 4.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8185.6 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 7824.6 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 PBE1PBE/6-31G
ABC
9.82471 0.13726 0.13537

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 -1.882 0.000
C2 0.000 -0.562 0.000
C3 -0.001 0.714 0.000
O4 -0.001 1.914 0.000
H5 0.925 -2.463 0.000
H6 -0.920 -2.466 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31932.59533.79601.09121.0912
C21.31931.27602.47672.11392.1139
C32.59531.27601.20073.30893.3095
O43.79602.47671.20074.47444.4752
H51.09122.11393.30894.47441.8453
H61.09122.11393.30954.47521.8453

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.952 C2 C1 H5 122.271
C2 C1 H6 122.271 C2 C3 O4 179.988
H5 C1 H6 115.459
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.326      
2 C 0.188      
3 C 0.078      
4 O -0.341      
5 H 0.201      
6 H 0.200      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.004 -3.217 0.000 3.217
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.159 -0.002 0.000
y -0.002 -22.433 0.000
z 0.000 0.000 -22.370
Traceless
 xyz
x 0.242 -0.002 0.000
y -0.002 -0.169 0.000
z 0.000 0.000 -0.074
Polar
3z2-r2-0.147
x2-y20.274
xy-0.002
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.473 -0.007 0.000
y -0.007 10.363 0.000
z 0.000 0.000 1.605


<r2> (average value of r2) Å2
<r2> 83.305
(<r2>)1/2 9.127