return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBEultrafine/aug-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 PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-190.509536
Energy at 298.15K 
HF Energy-190.509536
Nuclear repulsion energy87.946710
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 PBEPBEultrafine/aug-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 2990 2956 35.62 269.15 0.11 0.19
2 A1 2252 2227 785.26 35.86 0.55 0.71
3 A1 1738 1719 31.83 4.39 0.75 0.85
4 A1 1432 1416 2.93 13.42 0.51 0.68
5 A1 905 895 6.68 48.99 0.15 0.27
6 B1 976 965 23.68 0.85 0.75 0.86
7 B1 621 614 14.29 0.07 0.75 0.86
8 B1 215 213 0.40 1.77 0.75 0.86
9 B2 3050 3016 8.92 171.80 0.75 0.86
10 B2 1029 1018 1.67 0.03 0.75 0.86
11 B2 426 421 4.68 2.34 0.75 0.86
12 B2 151i 149i 13.56 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7741.9 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 7655.2 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
9.68657 0.13782 0.13588

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-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
C11.32142.60133.78631.09751.0975
C21.32141.27992.46502.12002.1200
C32.60131.27991.18513.31813.3181
O43.78632.46501.18514.46814.4681
H51.09752.12003.31814.46811.8584
H61.09752.12003.31814.46811.8584

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 122.156
C2 C1 H6 122.156 C2 C3 O4 180.000
H5 C1 H6 115.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.860      
2 C 0.785      
3 C -0.065      
4 O -0.412      
5 H 0.276      
6 H 0.276      


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 -2.686 2.686
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.880 0.000 0.000
y 0.000 -22.703 0.000
z 0.000 0.000 -22.052
Traceless
 xyz
x -0.502 0.000 0.000
y 0.000 -0.237 0.000
z 0.000 0.000 0.739
Polar
3z2-r21.479
x2-y2-0.177
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.861 0.000 0.000
y 0.000 4.423 0.000
z 0.000 0.000 11.569


<r2> (average value of r2) Å2
<r2> 83.224
(<r2>)1/2 9.123

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-190.510739
Energy at 298.15K 
HF Energy-190.510739
Nuclear repulsion energy88.176711
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 PBEPBEultrafine/aug-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 3041 7.14 138.71 0.70 0.82
2 A' 3003 2969 31.76 214.01 0.12 0.21
3 A' 2163 2139 779.02 45.59 0.54 0.70
4 A' 1709 1690 9.74 3.34 0.44 0.61
5 A' 1433 1417 1.11 12.83 0.56 0.72
6 A' 1037 1025 15.04 3.24 0.03 0.06
7 A' 927 917 3.84 40.69 0.11 0.20
8 A' 481 475 8.66 4.08 0.73 0.84
9 A' 169 167 19.02 5.77 0.69 0.82
10 A" 982 971 23.65 1.03 0.75 0.86
11 A" 679 672 9.15 0.15 0.75 0.86
12 A" 263 260 1.03 2.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7960.6 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 7871.5 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
5.37636 0.14403 0.14027

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.979 -1.549 0.000
C2 0.000 -0.648 0.000
C3 -0.329 0.612 0.000
O4 -0.838 1.676 0.000
H5 2.041 -1.274 0.000
H6 0.763 -2.622 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33002.52563.70091.09711.0950
C21.33001.30222.47022.13472.1166
C32.52561.30221.17923.02883.4136
O43.70092.47021.17924.12164.5865
H51.09712.13473.02884.12161.8575
H61.09502.11663.41364.58651.8575

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 147.263 C2 C1 H5 122.879
C2 C1 H6 121.273 C2 C3 O4 169.094
H5 C1 H6 115.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.584      
2 C 0.385      
3 C -0.074      
4 O -0.332      
5 H 0.339      
6 H 0.266      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.752 -1.670 0.000 2.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.171 -0.866 0.000
y -0.866 -22.882 0.000
z 0.000 0.000 -23.017
Traceless
 xyz
x 0.778 -0.866 0.000
y -0.866 -0.288 0.000
z 0.000 0.000 -0.490
Polar
3z2-r2-0.981
x2-y20.710
xy-0.866
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.160 -2.642 0.000
y -2.642 9.628 0.000
z 0.000 0.000 3.927


<r2> (average value of r2) Å2
<r2> 81.052
(<r2>)1/2 9.003