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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 no C2V 1A1
1 2 yes CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-190.431378
Energy at 298.15K 
HF Energy-190.431378
Nuclear repulsion energy88.274161
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 3120 2974 28.05 191.17 0.11 0.20
2 A1 2374 2262 886.21 30.54 0.35 0.51
3 A1 1837 1750 25.08 0.62 0.52 0.69
4 A1 1501 1431 4.12 17.56 0.52 0.69
5 A1 948 904 6.37 39.68 0.28 0.44
6 B1 1019 971 25.91 0.13 0.75 0.86
7 B1 657 626 22.71 2.29 0.75 0.86
8 B1 234 223 0.03 4.71 0.75 0.86
9 B2 3190 3041 11.64 126.28 0.75 0.86
10 B2 1074 1024 1.03 0.34 0.75 0.86
11 B2 455 433 16.23 1.90 0.75 0.86
12 B2 77i 74i 15.85 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8165.8 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 7782.8 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
9.78522 0.13876 0.13682

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 -1.874
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.720
O4 0.000 0.000 1.898
H5 0.000 0.924 -2.457
H6 0.000 -0.924 -2.457

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31652.59443.77281.09261.0926
C21.31651.27792.45642.11192.1119
C32.59441.27791.17843.30853.3085
O43.77282.45641.17844.45224.4522
H51.09262.11193.30854.45221.8490
H61.09262.11193.30854.45221.8490

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 122.207
C2 C1 H6 122.207 C2 C3 O4 180.000
H5 C1 H6 115.587
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 -0.466      
2 C 0.266      
3 C 0.176      
4 O -0.389      
5 H 0.207      
6 H 0.207      


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 -2.707 2.707
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.182 0.000 0.000
y 0.000 -21.954 0.000
z 0.000 0.000 -21.282
Traceless
 xyz
x -0.564 0.000 0.000
y 0.000 -0.222 0.000
z 0.000 0.000 0.786
Polar
3z2-r21.572
x2-y2-0.228
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.862 0.000 0.000
y 0.000 2.724 0.000
z 0.000 0.000 10.110


<r2> (average value of r2) Å2
<r2> 82.292
(<r2>)1/2 9.071

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-190.431749
Energy at 298.15K 
HF Energy-190.431749
Nuclear repulsion energy88.421005
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' 3204 3054 11.44 119.37 0.69 0.82
2 A' 3127 2981 26.98 157.75 0.12 0.21
3 A' 2300 2192 891.33 34.82 0.36 0.53
4 A' 1815 1730 10.88 1.08 0.65 0.79
5 A' 1505 1435 1.75 18.53 0.55 0.71
6 A' 1076 1026 11.75 4.20 0.16 0.28
7 A' 966 921 4.10 33.69 0.23 0.37
8 A' 486 463 15.70 3.95 0.60 0.75
9 A' 132 126 20.21 5.07 0.74 0.85
10 A" 1024 976 25.82 0.23 0.75 0.86
11 A" 693 660 17.86 2.78 0.75 0.86
12 A" 261 249 1.51 6.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8294.6 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 7905.6 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
6.08946 0.14335 0.14005

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 0.881 -1.614 0.000
C2 0.000 -0.626 0.000
C3 -0.296 0.635 0.000
O4 -0.754 1.716 0.000
H5 1.961 -1.448 0.000
H6 0.565 -2.658 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32332.53823.70961.09281.0909
C21.32331.29552.46072.12632.1089
C32.53821.29551.17413.07163.4038
O43.70962.46071.17414.16954.5687
H51.09282.12633.07164.16951.8471
H61.09092.10893.40384.56871.8471

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 151.490 C2 C1 H5 123.013
C2 C1 H6 121.452 C2 C3 O4 170.260
H5 C1 H6 115.535
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 -0.397      
2 C 0.018      
3 C 0.343      
4 O -0.373      
5 H 0.205      
6 H 0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.673 -1.888 0.000 2.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.489 -0.839 0.000
y -0.839 -22.020 0.000
z 0.000 0.000 -22.268
Traceless
 xyz
x 0.655 -0.839 0.000
y -0.839 -0.141 0.000
z 0.000 0.000 -0.514
Polar
3z2-r2-1.028
x2-y20.531
xy-0.839
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.287 -2.596 0.000
y -2.596 8.575 0.000
z 0.000 0.000 1.909


<r2> (average value of r2) Å2
<r2> 80.710
(<r2>)1/2 8.984