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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-190.435036
Energy at 298.15K 
HF Energy-190.435036
Nuclear repulsion energy87.451427
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 PBEPBEultrafine/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 3013 2963 34.78 212.23 0.11 0.20
2 A1 2287 2249 661.67 20.71 0.36 0.53
3 A1 1759 1730 19.03 3.04 0.40 0.57
4 A1 1458 1434 5.20 20.26 0.51 0.68
5 A1 913 898 6.92 37.30 0.28 0.44
6 B1 964 948 25.29 0.00 0.75 0.86
7 B1 625 615 14.53 1.72 0.75 0.86
8 B1 232 229 0.00 4.31 0.75 0.86
9 B2 3073 3022 17.46 143.03 0.75 0.86
10 B2 1040 1023 0.55 0.65 0.75 0.86
11 B2 415 408 9.35 1.53 0.75 0.86
12 B2 111i 109i 13.48 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7833.7 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 7704.5 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 PBEPBEultrafine/6-31G*
ABC
9.65927 0.13627 0.13438

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.890
C2 0.000 0.000 -0.563
C3 0.000 0.000 0.723
O4 0.000 0.000 1.917
H5 0.000 0.931 -2.481
H6 0.000 -0.931 -2.481

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32702.61323.80741.10221.1022
C21.32701.28622.48042.13162.1316
C32.61321.28621.19423.33633.3363
O43.80742.48041.19424.49554.4955
H51.10222.13163.33634.49551.8610
H61.10222.13163.33634.49551.8610

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 122.411
C2 C1 H6 122.411 C2 C3 O4 180.000
H5 C1 H6 115.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.471      
2 C 0.347      
3 C 0.113      
4 O -0.365      
5 H 0.188      
6 H 0.188      


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 -2.539 2.539
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.133 0.000 0.000
y 0.000 -21.984 0.000
z 0.000 0.000 -21.230
Traceless
 xyz
x -0.526 0.000 0.000
y 0.000 -0.302 0.000
z 0.000 0.000 0.828
Polar
3z2-r21.657
x2-y2-0.149
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.885 0.000 0.000
y 0.000 2.805 0.000
z 0.000 0.000 10.316


<r2> (average value of r2) Å2
<r2> 83.527
(<r2>)1/2 9.139

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-190.436074
Energy at 298.15K 
HF Energy-190.436074
Nuclear repulsion energy87.654764
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 PBEPBEultrafine/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' 3100 3049 14.83 126.94 0.66 0.80
2 A' 3028 2978 30.23 162.85 0.13 0.22
3 A' 2184 2148 642.41 27.61 0.37 0.54
4 A' 1726 1697 7.51 1.20 0.74 0.85
5 A' 1461 1437 1.70 20.65 0.54 0.70
6 A' 1045 1028 11.06 5.54 0.18 0.30
7 A' 936 921 4.16 29.60 0.21 0.35
8 A' 467 460 9.33 4.21 0.63 0.77
9 A' 168 165 16.01 5.90 0.75 0.86
10 A" 971 955 25.04 0.13 0.75 0.86
11 A" 678 666 9.60 2.29 0.75 0.86
12 A" 262 257 2.03 6.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8012.9 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 7880.6 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 PBEPBEultrafine/6-31G*
ABC
5.19207 0.14275 0.13893

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.006 -1.538 0.000
C2 0.000 -0.657 0.000
C3 -0.330 0.612 0.000
O4 -0.868 1.672 0.000
H5 2.069 -1.249 0.000
H6 0.815 -2.621 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33742.53173.71711.10171.0994
C21.33741.31162.48562.15202.1259
C32.53171.31161.18843.03623.4296
O43.71712.48561.18844.14184.6107
H51.10172.15203.03624.14181.8593
H61.09942.12593.42964.61071.8593

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.780 C2 C1 H5 123.552
C2 C1 H6 121.170 C2 C3 O4 167.688
H5 C1 H6 115.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.363      
2 C 0.020      
3 C 0.313      
4 O -0.338      
5 H 0.184      
6 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.737 -1.539 0.000 2.321
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.375 -0.908 0.000
y -0.908 -22.165 0.000
z 0.000 0.000 -22.257
Traceless
 xyz
x 0.836 -0.908 0.000
y -0.908 -0.349 0.000
z 0.000 0.000 -0.487
Polar
3z2-r2-0.974
x2-y20.790
xy-0.908
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.824 -2.800 0.000
y -2.800 8.279 0.000
z 0.000 0.000 1.959


<r2> (average value of r2) Å2
<r2> 81.224
(<r2>)1/2 9.012