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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-190.569985
Energy at 298.15K 
HF Energy-190.569985
Nuclear repulsion energy88.370319
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/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 3124 2969 20.73 189.09 0.11 0.19
2 A1 2384 2266 991.47 39.57 0.34 0.51
3 A1 1854 1762 27.46 0.28 0.73 0.85
4 A1 1489 1415 3.99 19.23 0.53 0.69
5 A1 952 905 6.15 39.94 0.28 0.44
6 B1 1034 983 24.16 0.02 0.75 0.86
7 B1 666 633 25.40 2.59 0.75 0.86
8 B1 236 225 0.05 4.61 0.75 0.86
9 B2 3201 3043 9.04 127.67 0.75 0.86
10 B2 1067 1014 1.89 0.30 0.75 0.86
11 B2 463 440 19.19 1.93 0.75 0.86
12 B2 46 44 15.32 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8258.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7849.2 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/6-31G**
ABC
9.77049 0.13899 0.13704

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/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 -0.559
C3 0.000 0.000 0.721
O4 0.000 0.000 1.896
H5 0.000 0.925 -2.450
H6 0.000 -0.925 -2.450

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31492.59473.76971.09031.0903
C21.31491.27982.45492.10582.1058
C32.59471.27981.17513.30373.3037
O43.76972.45491.17514.44394.4439
H51.09032.10583.30374.44391.8504
H61.09032.10583.30374.44391.8504

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 121.941
C2 C1 H6 121.941 C2 C3 O4 180.000
H5 C1 H6 116.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.332      
2 C 0.223      
3 C 0.184      
4 O -0.397      
5 H 0.161      
6 H 0.161      


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 -2.711 2.711
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.273 0.000 0.000
y 0.000 -22.044 0.000
z 0.000 0.000 -21.459
Traceless
 xyz
x -0.521 0.000 0.000
y 0.000 -0.178 0.000
z 0.000 0.000 0.699
Polar
3z2-r21.398
x2-y2-0.229
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.881 0.000 0.000
y 0.000 2.769 0.000
z 0.000 0.000 10.097


<r2> (average value of r2) Å2
<r2> 82.233
(<r2>)1/2 9.068

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at M06-2X/6-31G**
 hartrees
Energy at 0K-190.569986
Energy at 298.15K 
HF Energy-190.569986
Nuclear repulsion energy88.370416
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/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 3045 9.03 127.34 0.75 0.86
2 A' 3126 2971 20.84 188.49 0.11 0.19
3 A' 2383 2265 991.54 39.63 0.34 0.51
4 A' 1854 1762 27.08 0.28 0.74 0.85
5 A' 1490 1416 3.99 19.26 0.53 0.69
6 A' 1068 1015 2.00 0.34 0.65 0.79
7 A' 953 905 6.17 39.87 0.28 0.44
8 A' 464 441 19.17 1.94 0.75 0.86
9 A' 48 45 15.50 0.18 0.74 0.85
10 A" 1036 984 24.21 0.03 0.75 0.86
11 A" 666 633 25.34 2.60 0.75 0.86
12 A" 237 225 0.04 4.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8263.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7853.9 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/6-31G**
ABC
9.70949 0.13903 0.13707

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.098 -1.871 0.000
C2 0.000 -0.559 0.000
C3 -0.033 0.720 0.000
O4 -0.085 1.894 0.000
H5 1.064 -2.377 0.000
H6 -0.782 -2.514 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31512.59433.76931.09031.0901
C21.31511.28002.45492.10622.1051
C32.59431.28001.17503.28573.3197
O43.76932.45491.17504.42294.4629
H51.09032.10623.28574.42291.8508
H61.09012.10513.31974.46291.8508

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 177.176 C2 C1 H5 121.962
C2 C1 H6 121.869 C2 C3 O4 178.950
H5 C1 H6 116.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.331      
2 C 0.218      
3 C 0.188      
4 O -0.397      
5 H 0.162      
6 H 0.160      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.197 -2.702 0.000 2.709
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.037 -0.097 0.000
y -0.097 -21.468 0.000
z 0.000 0.000 -22.274
Traceless
 xyz
x -0.167 -0.097 0.000
y -0.097 0.688 0.000
z 0.000 0.000 -0.522
Polar
3z2-r2-1.043
x2-y2-0.570
xy-0.097
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.787 -0.343 0.000
y -0.343 10.077 0.000
z 0.000 0.000 1.881


<r2> (average value of r2) Å2
<r2> 82.218
(<r2>)1/2 9.067