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/6-31G

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/6-31G
 hartrees
Energy at 0K-190.607662
Energy at 298.15K 
HF Energy-190.607662
Nuclear repulsion energy87.365412
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/6-31G
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 3098 2981 32.70 216.00 0.11 0.20
2 A1 2296 2209 653.88 25.49 0.35 0.52
3 A1 1741 1675 43.71 1.76 0.55 0.71
4 A1 1523 1465 8.78 22.51 0.51 0.68
5 A1 912 878 11.11 40.40 0.29 0.44
6 B1 1037 998 31.37 0.26 0.75 0.86
7 B1 616 593 17.25 4.22 0.75 0.86
8 B1 235 226 0.04 4.31 0.75 0.86
9 B2 3170 3049 19.92 141.63 0.75 0.86
10 B2 1096 1054 0.81 0.13 0.75 0.86
11 B2 374 360 8.73 1.25 0.75 0.86
12 B2 95i 91i 17.84 0.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8000.9 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7697.7 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/6-31G
ABC
9.83218 0.13611 0.13425

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.890
C2 0.000 0.000 -0.565
C3 0.000 0.000 0.714
O4 0.000 0.000 1.924
H5 0.000 0.922 -2.473
H6 0.000 -0.922 -2.473

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32482.60363.81311.09121.0912
C21.32481.27882.48832.11922.1192
C32.60361.27881.20953.31763.3176
O43.81312.48831.20954.49204.4920
H51.09122.11923.31764.49201.8446
H61.09122.11923.31764.49201.8446

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 122.306
C2 C1 H6 122.306 C2 C3 O4 180.000
H5 C1 H6 115.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.308      
2 C 0.211      
3 C 0.066      
4 O -0.343      
5 H 0.187      
6 H 0.187      


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 -3.160 3.160
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 1.615 0.000 0.000
y 0.000 2.508 0.000
z 0.000 0.000 10.462


<r2> (average value of r2) Å2
<r2> 83.831
(<r2>)1/2 9.156

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/6-31G
 hartrees
Energy at 0K-190.607768
Energy at 298.15K 
HF Energy-190.607768
Nuclear repulsion energy87.386855
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/6-31G
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' 3178 3058 18.99 141.83 0.70 0.83
2 A' 3102 2984 31.39 200.95 0.12 0.21
3 A' 2261 2175 651.76 27.80 0.37 0.54
4 A' 1739 1673 39.90 1.49 0.62 0.77
5 A' 1524 1467 7.52 22.87 0.52 0.69
6 A' 1093 1051 4.26 1.57 0.25 0.40
7 A' 919 884 9.30 38.41 0.26 0.41
8 A' 410 394 11.30 2.57 0.58 0.73
9 A' 113 109 17.11 2.82 0.70 0.83
10 A" 1038 998 31.34 0.34 0.75 0.86
11 A" 642 617 15.80 4.71 0.75 0.86
12 A" 244 235 0.10 4.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8130.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7822.4 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 TPSSh/6-31G
ABC
8.28314 0.13742 0.13517

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.534 -1.802 0.000
C2 0.000 -0.586 0.000
C3 -0.167 0.688 0.000
O4 -0.467 1.859 0.000
H5 1.612 -1.974 0.000
H6 -0.083 -2.699 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32752.58673.79461.09191.0896
C21.32751.28552.48902.12712.1147
C32.58671.28551.20813.20183.3888
O43.79462.48901.20814.36004.5741
H51.09192.12713.20184.36001.8443
H61.08962.11473.38884.57411.8443

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 163.726 C2 C1 H5 122.797
C2 C1 H6 121.762 C2 C3 O4 173.063
H5 C1 H6 115.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.317      
2 C 0.141      
3 C 0.147      
4 O -0.343      
5 H 0.188      
6 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.176 -2.872 0.000 3.103
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 3.135 -1.875 0.000
y -1.875 9.871 0.000
z 0.000 0.000 1.634


<r2> (average value of r2) Å2
<r2> 83.351
(<r2>)1/2 9.130