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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: M06-2X/aug-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 M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-190.601603
Energy at 298.15K 
HF Energy-190.601603
Nuclear repulsion energy88.259907
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 M06-2X/aug-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 3115 3115 21.00 219.44 0.10 0.18
2 A1 2361 2361 1108.62 58.96 0.50 0.66
3 A1 1833 1833 44.20 2.29 0.16 0.28
4 A1 1465 1465 1.71 11.31 0.56 0.72
5 A1 943 943 5.92 50.95 0.16 0.28
6 B1 1043 1043 25.91 1.51 0.75 0.86
7 B1 638 638 20.42 0.28 0.75 0.86
8 B1 201 201 0.76 2.06 0.75 0.86
9 B2 3198 3198 2.82 132.10 0.75 0.86
10 B2 1049 1049 2.42 0.00 0.75 0.86
11 B2 455 455 8.38 2.77 0.75 0.86
12 B2 160i 160i 16.07 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8070.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8070.2 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 M06-2X/aug-cc-pVDZ
ABC
9.66551 0.13858 0.13663

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.878
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.725
O4 0.000 0.000 1.897
H5 0.000 0.930 -2.453
H6 0.000 -0.930 -2.453

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31952.60323.77521.09371.0937
C21.31951.28372.45572.11082.1108
C32.60321.28371.17203.31183.3118
O43.77522.45571.17204.44884.4488
H51.09372.11083.31184.44881.8604
H61.09372.11083.31184.44881.8604

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 121.734
C2 C1 H6 121.734 C2 C3 O4 180.000
H5 C1 H6 116.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.529      
2 C 0.325      
3 C 0.212      
4 O -0.395      
5 H -0.336      
6 H -0.336      


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 -2.823 2.823
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.977 0.000 0.000
y 0.000 -22.688 0.000
z 0.000 0.000 -21.909
Traceless
 xyz
x -0.678 0.000 0.000
y 0.000 -0.245 0.000
z 0.000 0.000 0.924
Polar
3z2-r21.848
x2-y2-0.289
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.633 0.000 0.000
y 0.000 4.143 0.000
z 0.000 0.000 11.137


<r2> (average value of r2) Å2
<r2> 82.820
(<r2>)1/2 9.101

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-190.602802
Energy at 298.15K 
HF Energy-190.602802
Nuclear repulsion energy88.567524
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 M06-2X/aug-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' 3211 3211 3.18 111.64 0.72 0.84
2 A' 3125 3125 21.22 173.26 0.10 0.18
3 A' 2258 2258 1156.57 62.68 0.52 0.69
4 A' 1800 1800 9.17 8.58 0.15 0.26
5 A' 1469 1469 1.43 11.87 0.60 0.75
6 A' 1062 1062 26.45 5.48 0.02 0.04
7 A' 965 965 2.60 40.50 0.11 0.20
8 A' 514 514 15.22 4.51 0.75 0.86
9 A' 154 154 26.31 5.33 0.73 0.85
10 A" 1049 1049 25.75 1.70 0.75 0.86
11 A" 708 708 13.89 0.47 0.75 0.86
12 A" 267 267 1.69 2.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8291.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8291.0 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 M06-2X/aug-cc-pVDZ
ABC
5.06644 0.14585 0.14177

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.020 -1.509 0.000
C2 0.000 -0.659 0.000
C3 -0.350 0.602 0.000
O4 -0.867 1.645 0.000
H5 2.061 -1.175 0.000
H6 0.855 -2.589 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32762.51623.67561.09381.0923
C21.32761.30852.46202.12492.1108
C32.51621.30851.16472.99483.4106
O43.67562.46201.16474.06564.5709
H51.09382.12492.99484.06561.8586
H61.09232.11083.41064.57091.8586

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.301 C2 C1 H5 122.399
C2 C1 H6 121.138 C2 C3 O4 169.093
H5 C1 H6 116.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.430      
2 C 0.515      
3 C 0.229      
4 O -0.349      
5 H -0.440      
6 H -0.385      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.902 -1.577 0.000 2.471
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.056 -0.946 0.000
y -0.946 -22.968 0.000
z 0.000 0.000 -23.144
Traceless
 xyz
x 1.000 -0.946 0.000
y -0.946 -0.369 0.000
z 0.000 0.000 -0.631
Polar
3z2-r2-1.263
x2-y20.912
xy-0.946
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.024 -2.638 0.000
y -2.638 9.149 0.000
z 0.000 0.000 3.727


<r2> (average value of r2) Å2
<r2> 80.341
(<r2>)1/2 8.963