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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBE/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 PBEPBE/daug-cc-pVTZ
 hartrees
Energy at 0K-190.509784
Energy at 298.15K 
HF Energy-190.509784
Nuclear repulsion energy87.943924
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/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 2989 2989 35.61 269.43 0.11 0.19
2 A1 2250 2250 783.25 35.25 0.56 0.72
3 A1 1737 1737 31.20 4.41 0.75 0.86
4 A1 1432 1432 2.88 13.57 0.52 0.68
5 A1 904 904 6.57 49.11 0.15 0.26
6 B1 976 976 23.65 0.85 0.75 0.86
7 B1 620 620 14.05 0.06 0.75 0.86
8 B1 214 214 0.41 1.80 0.75 0.86
9 B2 3050 3050 8.90 171.86 0.75 0.86
10 B2 1028 1028 1.67 0.02 0.75 0.86
11 B2 425 425 4.60 2.43 0.75 0.86
12 B2 151i 151i 13.56 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7736.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7736.9 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 PBEPBE/daug-cc-pVTZ
ABC
9.68718 0.13781 0.13587

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.881
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.721
O4 0.000 0.000 1.906
H5 0.000 0.929 -2.465
H6 0.000 -0.929 -2.465

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32142.60143.78651.09751.0975
C21.32141.27992.46502.12002.1200
C32.60141.27991.18513.31833.3183
O43.78652.46501.18514.46834.4683
H51.09752.12003.31834.46831.8583
H61.09752.12003.31834.46831.8583

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 122.158
C2 C1 H6 122.158 C2 C3 O4 180.000
H5 C1 H6 115.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.724      
2 C 0.916      
3 C 0.425      
4 O -0.957      
5 H 0.170      
6 H 0.170      


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 -2.684 2.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.882 0.000 0.000
y 0.000 -22.703 0.000
z 0.000 0.000 -22.032
Traceless
 xyz
x -0.514 0.000 0.000
y 0.000 -0.246 0.000
z 0.000 0.000 0.760
Polar
3z2-r21.520
x2-y2-0.178
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.895 0.000 0.000
y 0.000 4.455 0.000
z 0.000 0.000 11.578


<r2> (average value of r2) Å2
<r2> 83.226
(<r2>)1/2 9.123

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBE/daug-cc-pVTZ
 hartrees
Energy at 0K-190.511016
Energy at 298.15K 
HF Energy-190.511016
Nuclear repulsion energy88.176365
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/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' 3075 3075 7.10 138.62 0.70 0.82
2 A' 3002 3002 31.69 214.70 0.12 0.21
3 A' 2162 2162 776.99 44.88 0.54 0.70
4 A' 1709 1709 9.43 3.29 0.44 0.61
5 A' 1433 1433 1.10 12.88 0.56 0.72
6 A' 1037 1037 15.17 3.21 0.03 0.06
7 A' 927 927 3.78 40.65 0.11 0.20
8 A' 480 480 8.61 4.17 0.73 0.84
9 A' 170 170 19.06 5.77 0.68 0.81
10 A" 982 982 23.61 1.03 0.75 0.86
11 A" 679 679 9.04 0.14 0.75 0.86
12 A" 263 263 1.02 2.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7958.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7958.9 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 PBEPBE/daug-cc-pVTZ
ABC
5.35944 0.14407 0.14030

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.981 -1.547 0.000
C2 0.000 -0.649 0.000
C3 -0.330 0.611 0.000
O4 -0.840 1.674 0.000
H5 2.043 -1.269 0.000
H6 0.769 -2.621 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33012.52513.70031.09711.0950
C21.33011.30252.47032.13472.1168
C32.52511.30251.17923.02723.4138
O43.70032.47031.17924.11994.5867
H51.09712.13473.02724.11991.8574
H61.09502.11683.41384.58671.8574

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 147.132 C2 C1 H5 122.876
C2 C1 H6 121.280 C2 C3 O4 169.026
H5 C1 H6 115.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.376      
2 C 0.493      
3 C 0.122      
4 O -0.881      
5 H 0.399      
6 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.754 -1.661 0.000 2.416
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.169 -0.879 0.000
y -0.879 -22.876 0.000
z 0.000 0.000 -23.014
Traceless
 xyz
x 0.776 -0.879 0.000
y -0.879 -0.284 0.000
z 0.000 0.000 -0.491
Polar
3z2-r2-0.983
x2-y20.707
xy-0.879
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.187 -2.635 0.000
y -2.635 9.636 0.000
z 0.000 0.000 3.951


<r2> (average value of r2) Å2
<r2> 81.036
(<r2>)1/2 9.002