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: TPSSh/daug-cc-pVDZ

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 TPSSh/daug-cc-pVDZ
 hartrees
Energy at 0K-190.691696
Energy at 298.15K 
HF Energy-190.691696
Nuclear repulsion energy87.863987
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 TPSSh/daug-cc-pVDZ
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 3070 3070 39.16 249.35 0.11 0.20
2 A1 2303 2303 898.24 44.78 0.53 0.70
3 A1 1773 1773 37.85 3.26 0.58 0.74
4 A1 1480 1480 4.43 12.42 0.54 0.70
5 A1 921 921 7.35 52.40 0.15 0.26
6 B1 1031 1031 23.40 1.49 0.75 0.86
7 B1 616 616 15.53 0.14 0.75 0.86
8 B1 207 207 0.63 1.95 0.75 0.86
9 B2 3145 3145 10.88 158.43 0.75 0.86
10 B2 1053 1053 2.53 0.01 0.75 0.86
11 B2 424 424 4.57 2.58 0.75 0.86
12 B2 195i 195i 15.82 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7913.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7913.3 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 TPSSh/daug-cc-pVDZ
ABC
9.69837 0.13744 0.13552

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.885
C2 0.000 0.000 -0.560
C3 0.000 0.000 0.723
O4 0.000 0.000 1.907
H5 0.000 0.929 -2.466
H6 0.000 -0.929 -2.466

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32512.60793.79171.09581.0958
C21.32511.28282.46672.12092.1209
C32.60791.28281.18383.32213.3221
O43.79172.46671.18384.47104.4710
H51.09582.12093.32214.47101.8573
H61.09582.12093.32214.47101.8573

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 122.067
C2 C1 H6 122.067 C2 C3 O4 180.000
H5 C1 H6 115.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.599      
2 C -0.213      
3 C 1.234      
4 O -0.611      
5 H -0.505      
6 H -0.505      


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 -2.807 2.807
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.843 0.000 0.000
y 0.000 4.371 0.000
z 0.000 0.000 11.502


<r2> (average value of r2) Å2
<r2> 83.322
(<r2>)1/2 9.128

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/daug-cc-pVDZ
 hartrees
Energy at 0K-190.693902
Energy at 298.15K 
HF Energy-190.693902
Nuclear repulsion energy88.162289
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 TPSSh/daug-cc-pVDZ
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' 3171 3171 9.06 123.90 0.71 0.83
2 A' 3086 3086 34.68 189.01 0.11 0.20
3 A' 2179 2179 896.88 53.01 0.52 0.68
4 A' 1733 1733 7.69 6.06 0.17 0.29
5 A' 1481 1481 1.35 13.00 0.58 0.73
6 A' 1066 1066 24.26 3.55 0.04 0.08
7 A' 946 946 3.01 41.41 0.09 0.17
8 A' 503 503 10.42 4.85 0.73 0.84
9 A' 185 185 22.11 6.25 0.68 0.81
10 A" 1038 1038 23.64 1.63 0.75 0.86
11 A" 703 703 8.48 0.29 0.75 0.86
12 A" 275 275 1.87 2.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8183.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8183.0 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 TPSSh/daug-cc-pVDZ
ABC
4.68073 0.14574 0.14134

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.078 -1.466 0.000
C2 0.000 -0.676 0.000
C3 -0.361 0.587 0.000
O4 -0.923 1.620 0.000
H5 2.103 -1.079 0.000
H6 0.977 -2.554 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33642.50713.67791.09541.0932
C21.33641.31372.47452.14072.1174
C32.50711.31371.17592.97373.4146
O43.67792.47451.17594.05414.5865
H51.09542.14072.97374.05411.8562
H61.09322.11743.41464.58651.8562

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 142.176 C2 C1 H5 123.052
C2 C1 H6 120.934 C2 C3 O4 167.382
H5 C1 H6 116.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.175      
2 C -0.684      
3 C 1.156      
4 O -0.496      
5 H -0.568      
6 H -0.583      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.969 -1.447 0.000 2.444
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.440 -2.712 0.000
y -2.712 9.188 0.000
z 0.000 0.000 3.919


<r2> (average value of r2) Å2
<r2> 80.468
(<r2>)1/2 8.970