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: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-190.613064
Energy at 298.15K 
HF Energy-190.613064
Nuclear repulsion energy87.358687
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 BLYP/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 2991 2968 36.19 214.85 0.11 0.20
2 A1 2258 2241 660.48 20.76 0.37 0.54
3 A1 1737 1723 20.08 3.30 0.40 0.57
4 A1 1459 1447 6.56 20.26 0.52 0.68
5 A1 904 897 7.26 37.70 0.28 0.44
6 B1 967 959 20.29 0.02 0.75 0.86
7 B1 624 619 13.69 1.81 0.75 0.86
8 B1 238 236 0.02 4.29 0.75 0.86
9 B2 3050 3027 20.73 145.44 0.75 0.86
10 B2 1042 1034 1.01 0.65 0.75 0.86
11 B2 405 402 8.98 1.55 0.75 0.86
12 B2 111i 110i 12.38 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7780.4 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 7720.5 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 BLYP/6-31G**
ABC
9.69497 0.13597 0.13409

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.892
C2 0.000 0.000 -0.564
C3 0.000 0.000 0.723
O4 0.000 0.000 1.920
H5 0.000 0.929 -2.482
H6 0.000 -0.929 -2.482

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32852.61463.81221.10031.1003
C21.32851.28622.48372.13142.1314
C32.61461.28621.19753.33653.3365
O43.81222.48371.19754.49904.4990
H51.10032.13143.33654.49901.8576
H61.10032.13143.33654.49901.8576

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 122.422
C2 C1 H6 122.422 C2 C3 O4 180.000
H5 C1 H6 115.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.318      
2 C 0.357      
3 C 0.089      
4 O -0.374      
5 H 0.123      
6 H 0.123      


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 -2.555 2.555
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.050 0.000 0.000
y 0.000 -22.017 0.000
z 0.000 0.000 -21.665
Traceless
 xyz
x -0.209 0.000 0.000
y 0.000 -0.159 0.000
z 0.000 0.000 0.368
Polar
3z2-r20.737
x2-y2-0.033
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.903 0.000 0.000
y 0.000 2.820 0.000
z 0.000 0.000 10.375


<r2> (average value of r2) Å2
<r2> 83.744
(<r2>)1/2 9.151

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-190.614224
Energy at 298.15K 
HF Energy-190.614224
Nuclear repulsion energy87.551455
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 BLYP/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' 3081 3057 17.46 128.16 0.66 0.80
2 A' 3008 2984 31.42 163.60 0.12 0.22
3 A' 2145 2128 639.50 28.24 0.37 0.54
4 A' 1702 1688 7.20 1.17 0.75 0.86
5 A' 1460 1449 2.10 21.38 0.54 0.70
6 A' 1045 1037 12.69 5.30 0.20 0.34
7 A' 926 919 3.61 29.75 0.21 0.35
8 A' 463 460 9.31 4.33 0.63 0.78
9 A' 174 172 15.53 5.91 0.75 0.86
10 A" 974 967 19.59 0.15 0.75 0.86
11 A" 678 673 9.10 2.43 0.75 0.86
12 A" 265 263 2.37 6.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7960.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 7898.7 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 BLYP/6-31G**
ABC
5.08655 0.14267 0.13878

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.023 -1.527 0.000
C2 0.000 -0.663 0.000
C3 -0.333 0.609 0.000
O4 -0.884 1.665 0.000
H5 2.079 -1.221 0.000
H6 0.851 -2.611 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33972.53043.71851.09961.0974
C21.33971.31422.48972.15282.1260
C32.53041.31421.19113.02773.4304
O43.71852.48971.19114.13594.6143
H51.09962.15283.02774.13591.8555
H61.09742.12603.43044.61431.8555

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.899 C2 C1 H5 123.605
C2 C1 H6 121.143 C2 C3 O4 167.196
H5 C1 H6 115.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.208      
2 C 0.008      
3 C 0.311      
4 O -0.344      
5 H 0.116      
6 H 0.117      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.740 -1.526 0.000 2.315
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.500 -0.764 0.000
y -0.764 -22.487 0.000
z 0.000 0.000 -22.181
Traceless
 xyz
x 0.834 -0.764 0.000
y -0.764 -0.646 0.000
z 0.000 0.000 -0.188
Polar
3z2-r2-0.376
x2-y20.987
xy-0.764
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.912 -2.834 0.000
y -2.834 8.263 0.000
z 0.000 0.000 1.980


<r2> (average value of r2) Å2
<r2> 81.357
(<r2>)1/2 9.020