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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBE/6-311G*

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 PBEPBE/6-311G*
 hartrees
Energy at 0K-190.485288
Energy at 298.15K 
HF Energy-190.485288
Nuclear repulsion energy87.857167
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 PBEPBE/6-311G*
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 2989 2958 43.16 230.38 0.13 0.23
2 A1 2278 2254 731.20 22.05 0.39 0.57
3 A1 1750 1732 23.39 2.77 0.46 0.63
4 A1 1442 1427 3.49 18.89 0.52 0.68
5 A1 906 897 7.26 38.11 0.27 0.42
6 B1 960 950 26.22 0.09 0.75 0.86
7 B1 628 622 18.67 0.84 0.75 0.86
8 B1 214 212 0.54 3.64 0.75 0.86
9 B2 3051 3019 19.20 158.49 0.75 0.86
10 B2 1037 1026 0.67 0.42 0.75 0.86
11 B2 442 438 9.42 1.92 0.75 0.86
12 B2 144i 142i 16.58 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7777.3 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7696.4 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 PBEPBE/6-311G*
ABC
9.67353 0.13753 0.13560

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.882
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.722
O4 0.000 0.000 1.907
H5 0.000 0.930 -2.471
H6 0.000 -0.930 -2.471

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32342.60443.78971.10021.1002
C21.32341.28112.46632.12562.1256
C32.60441.28111.18533.32523.3252
O43.78972.46631.18534.47554.4755
H51.10022.12563.32524.47551.8596
H61.10022.12563.32524.47551.8596

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 122.314
C2 C1 H6 122.314 C2 C3 O4 180.000
H5 C1 H6 115.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.427      
2 C 0.017      
3 C 0.129      
4 O -0.192      
5 H 0.236      
6 H 0.236      


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 -2.548 2.548
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.665 0.000 0.000
y 0.000 -22.436 0.000
z 0.000 0.000 -21.375
Traceless
 xyz
x -0.759 0.000 0.000
y 0.000 -0.415 0.000
z 0.000 0.000 1.175
Polar
3z2-r22.350
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 2.236 0.000 0.000
y 0.000 2.996 0.000
z 0.000 0.000 10.542


<r2> (average value of r2) Å2
<r2> 83.143
(<r2>)1/2 9.118

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-190.486357
Energy at 298.15K 
HF Energy-190.486357
Nuclear repulsion energy88.072725
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 PBEPBE/6-311G*
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' 3075 3043 16.46 137.02 0.68 0.81
2 A' 3001 2970 39.82 180.68 0.15 0.26
3 A' 2191 2168 721.70 28.61 0.41 0.58
4 A' 1720 1702 9.13 1.31 0.75 0.85
5 A' 1448 1433 1.02 18.31 0.56 0.72
6 A' 1046 1035 10.92 5.05 0.13 0.23
7 A' 929 919 4.53 31.40 0.20 0.33
8 A' 485 479 9.84 4.80 0.59 0.74
9 A' 161 159 18.08 6.69 0.75 0.86
10 A" 970 960 27.53 0.20 0.75 0.86
11 A" 683 676 12.27 1.45 0.75 0.86
12 A" 262 259 1.19 4.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7984.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7901.8 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 PBEPBE/6-311G*
ABC
5.37764 0.14362 0.13989

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.978 -1.552 0.000
C2 0.000 -0.647 0.000
C3 -0.332 0.612 0.000
O4 -0.835 1.679 0.000
H5 2.045 -1.286 0.000
H6 0.761 -2.628 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33212.52993.70531.10011.0978
C21.33211.30272.47222.14252.1221
C32.52991.30271.17983.04203.4200
O43.70532.47221.17984.13384.5940
H51.10012.14253.04204.13381.8576
H61.09782.12213.42004.59401.8576

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 147.539 C2 C1 H5 123.221
C2 C1 H6 121.390 C2 C3 O4 169.531
H5 C1 H6 115.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.419      
2 C -0.101      
3 C 0.236      
4 O -0.184      
5 H 0.231      
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
  1.725 -1.556 0.000 2.323
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.787 -1.009 0.000
y -1.009 -22.429 0.000
z 0.000 0.000 -22.774
Traceless
 xyz
x 0.814 -1.009 0.000
y -1.009 -0.148 0.000
z 0.000 0.000 -0.666
Polar
3z2-r2-1.332
x2-y20.642
xy-1.009
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.007 -2.767 0.000
y -2.767 8.591 0.000
z 0.000 0.000 2.306


<r2> (average value of r2) Å2
<r2> 81.030
(<r2>)1/2 9.002