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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: M06-2X/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-190.648534
Energy at 298.15K 
HF Energy-190.648534
Nuclear repulsion energy88.830445
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/daug-cc-pVTZ
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 3109 3109 20.41 201.16 0.10 0.18
2 A1 2348 2348 1140.43 58.63 0.51 0.68
3 A1 1831 1831 38.94 2.74 0.15 0.26
4 A1 1485 1485 2.31 11.14 0.58 0.73
5 A1 943 943 5.19 52.07 0.15 0.26
6 B1 1043 1043 23.73 1.84 0.75 0.86
7 B1 663 663 21.91 0.29 0.75 0.86
8 B1 217 217 0.54 1.90 0.75 0.86
9 B2 3182 3182 2.75 117.58 0.75 0.86
10 B2 1068 1068 2.88 0.00 0.75 0.86
11 B2 479 479 10.46 2.85 0.75 0.86
12 B2 97i 97i 14.60 0.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8134.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8134.6 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 M06-2X/daug-cc-pVTZ
ABC
9.81723 0.14042 0.13844

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.865
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.719
O4 0.000 0.000 1.885
H5 0.000 0.923 -2.438
H6 0.000 -0.923 -2.438

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31022.58413.75041.08661.0866
C21.31021.27402.44032.09762.0976
C32.58411.27401.16633.28973.2897
O43.75042.44031.16634.42124.4212
H51.08662.09763.28974.42121.8460
H61.08662.09763.28974.42121.8460

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 121.851
C2 C1 H6 121.851 C2 C3 O4 180.000
H5 C1 H6 116.299
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.355      
2 C 1.229      
3 C 0.892      
4 O -1.240      
5 H 0.237      
6 H 0.237      


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 -2.848 2.848
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.916 0.000 0.000
y 0.000 -22.612 0.000
z 0.000 0.000 -21.939
Traceless
 xyz
x -0.641 0.000 0.000
y 0.000 -0.184 0.000
z 0.000 0.000 0.825
Polar
3z2-r21.650
x2-y2-0.304
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.757 0.000 0.000
y 0.000 4.237 0.000
z 0.000 0.000 11.037


<r2> (average value of r2) Å2
<r2> 81.899
(<r2>)1/2 9.050

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at M06-2X/daug-cc-pVTZ
 hartrees
Energy at 0K-190.648854
Energy at 298.15K 
HF Energy-190.648854
Nuclear repulsion energy89.002794
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/daug-cc-pVTZ
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' 3191 3191 3.21 108.60 0.72 0.83
2 A' 3115 3115 21.62 174.58 0.10 0.18
3 A' 2290 2290 1179.38 61.48 0.52 0.68
4 A' 1816 1816 16.17 5.43 0.13 0.23
5 A' 1488 1488 1.30 11.35 0.61 0.75
6 A' 1075 1075 17.14 2.85 0.03 0.06
7 A' 959 959 3.10 46.48 0.12 0.21
8 A' 507 507 14.44 3.91 0.75 0.86
9 A' 117 117 23.24 3.52 0.73 0.85
10 A" 1049 1049 23.45 1.86 0.75 0.86
11 A" 697 697 17.86 0.42 0.75 0.86
12 A" 256 256 0.43 2.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8280.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8280.7 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/daug-cc-pVTZ
ABC
6.51308 0.14445 0.14132

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.818 -1.641 0.000
C2 0.000 -0.612 0.000
C3 -0.283 0.644 0.000
O4 -0.695 1.730 0.000
H5 1.899 -1.522 0.000
H6 0.448 -2.661 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31472.53653.69551.08681.0854
C21.31471.28772.44342.10532.0973
C32.53651.28771.16193.07383.3849
O43.69552.44341.16194.15974.5376
H51.08682.10533.07384.15971.8450
H61.08542.09733.38494.53761.8450

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 154.177 C2 C1 H5 122.197
C2 C1 H6 121.521 C2 C3 O4 171.879
H5 C1 H6 116.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.901      
2 C 1.032      
3 C 0.501      
4 O -1.184      
5 H 0.396      
6 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.599 -2.097 0.000 2.637
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.233 -0.777 0.000
y -0.777 -22.558 0.000
z 0.000 0.000 -22.999
Traceless
 xyz
x 0.546 -0.777 0.000
y -0.777 0.058 0.000
z 0.000 0.000 -0.603
Polar
3z2-r2-1.207
x2-y20.326
xy-0.777
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.406 -2.289 0.000
y -2.289 9.788 0.000
z 0.000 0.000 3.789


<r2> (average value of r2) Å2
<r2> 80.526
(<r2>)1/2 8.974