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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-187.957977
Energy at 298.15K 
HF Energy-187.957977
Nuclear repulsion energy85.904291
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/STO-3G
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 3225 2946 1.89 95.48 0.13 0.23
2 A1 2345 2142 276.04 16.54 0.34 0.50
3 A1 1797 1642 9.39 2.73 0.70 0.83
4 A1 1561 1427 0.49 24.24 0.67 0.80
5 A1 922 843 0.47 24.04 0.30 0.47
6 B1 970 886 14.51 0.06 0.75 0.86
7 B1 590 539 4.75 1.85 0.75 0.86
8 B1 219 200 0.02 1.70 0.75 0.86
9 B2 3347 3058 0.95 71.96 0.75 0.86
10 B2 1103 1008 0.62 0.01 0.75 0.86
11 B2 341 311 3.76 0.45 0.75 0.86
12 B2 161i 147i 10.41 0.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8128.5 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 7426.2 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 PBEPBE/STO-3G
ABC
9.55789 0.13190 0.13010

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.912
C2 0.000 0.000 -0.579
C3 0.000 0.000 0.716
O4 0.000 0.000 1.960
H5 0.000 0.935 -2.517
H6 0.000 -0.935 -2.517

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33302.62833.87201.11411.1141
C21.33301.29522.53902.15212.1521
C32.62831.29521.24383.36603.3660
O43.87202.53901.24384.57394.5739
H51.11412.15213.36604.57391.8709
H61.11412.15213.36604.57391.8709

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 122.900
C2 C1 H6 122.900 C2 C3 O4 180.000
H5 C1 H6 114.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.123      
2 C -0.084      
3 C 0.106      
4 O -0.093      
5 H 0.097      
6 H 0.097      


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 -1.363 1.363
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.317 0.000 0.000
y 0.000 -20.330 0.000
z 0.000 0.000 -19.322
Traceless
 xyz
x -0.491 0.000 0.000
y 0.000 -0.510 0.000
z 0.000 0.000 1.001
Polar
3z2-r22.002
x2-y20.013
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.664 0.000 0.000
y 0.000 1.160 0.000
z 0.000 0.000 7.327


<r2> (average value of r2) Å2
<r2> 84.666
(<r2>)1/2 9.201

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-187.959395
Energy at 298.15K 
HF Energy-187.959395
Nuclear repulsion energy85.975829
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/STO-3G
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' 3378 3086 0.96 64.47 0.69 0.82
2 A' 3243 2963 4.41 76.41 0.13 0.23
3 A' 2197 2007 211.06 20.12 0.34 0.51
4 A' 1767 1614 20.34 1.55 0.65 0.79
5 A' 1550 1416 2.48 23.87 0.66 0.79
6 A' 1091 997 6.64 1.56 0.17 0.29
7 A' 936 855 0.33 18.87 0.22 0.36
8 A' 399 364 4.53 2.02 0.65 0.79
9 A' 189 173 9.17 2.74 0.73 0.84
10 A" 964 881 16.16 0.16 0.75 0.86
11 A" 681 622 1.94 2.88 0.75 0.86
12 A" 244 223 0.55 2.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8318.7 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 7600.0 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 PBEPBE/STO-3G
ABC
5.33160 0.13748 0.13402

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.976 -1.589 0.000
C2 0.000 -0.666 0.000
C3 -0.281 0.631 0.000
O4 -0.873 1.720 0.000
H5 2.063 -1.346 0.000
H6 0.747 -2.676 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34412.55223.79121.11331.1105
C21.34411.32722.54072.17192.1443
C32.55221.32721.23923.06643.4633
O43.79122.54071.23924.24464.6850
H51.11332.17193.06644.24461.8712
H61.11052.14433.46334.68501.8712

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.646 C2 C1 H5 123.947
C2 C1 H6 121.465 C2 C3 O4 163.747
H5 C1 H6 114.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.132      
2 C -0.089      
3 C 0.114      
4 O -0.088      
5 H 0.096      
6 H 0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.075 -0.728 0.000 1.298
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.827 -0.835 0.000
y -0.835 -20.128 0.000
z 0.000 0.000 -20.375
Traceless
 xyz
x 0.425 -0.835 0.000
y -0.835 -0.027 0.000
z 0.000 0.000 -0.398
Polar
3z2-r2-0.796
x2-y20.301
xy-0.835
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.602 -2.268 0.000
y -2.268 5.828 0.000
z 0.000 0.000 0.725


<r2> (average value of r2) Å2
<r2> 82.516
(<r2>)1/2 9.084