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: B97D3/3-21G*

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 B97D3/3-21G*
 hartrees
Energy at 0K-189.493339
Energy at 298.15K 
HF Energy-189.493339
Nuclear repulsion energy87.386157
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 B97D3/3-21G*
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 3010 3010 32.69 184.99 0.11 0.20
2 A1 2276 2276 516.05 15.29 0.36 0.53
3 A1 1725 1725 16.84 2.33 0.51 0.67
4 A1 1501 1501 5.29 20.80 0.54 0.70
5 A1 906 906 6.36 33.93 0.30 0.46
6 B1 987 987 27.57 0.15 0.75 0.86
7 B1 751 751 20.38 2.95 0.75 0.86
8 B1 234 234 0.71 4.99 0.75 0.86
9 B2 3070 3070 20.94 130.65 0.75 0.86
10 B2 1080 1080 0.45 0.16 0.75 0.86
11 B2 512 512 14.95 1.32 0.75 0.86
12 B2 52i 52i 14.54 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7999.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7999.4 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 B97D3/3-21G*
ABC
9.70731 0.13634 0.13445

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.887
C2 0.000 0.000 -0.564
C3 0.000 0.000 0.713
O4 0.000 0.000 1.922
H5 0.000 0.928 -2.473
H6 0.000 -0.928 -2.473

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32282.59963.80951.09771.0977
C21.32281.27682.48672.12252.1225
C32.59961.27681.20993.31813.3181
O43.80952.48671.20994.49254.4925
H51.09772.12253.31814.49251.8564
H61.09772.12253.31814.49251.8564

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 122.266
C2 C1 H6 122.266 C2 C3 O4 180.000
H5 C1 H6 115.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.375      
2 C 0.194      
3 C 0.160      
4 O -0.441      
5 H 0.230      
6 H 0.230      


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 -2.661 2.661
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.486 0.000 0.000
y 0.000 -22.256 0.000
z 0.000 0.000 -21.347
Traceless
 xyz
x -0.684 0.000 0.000
y 0.000 -0.340 0.000
z 0.000 0.000 1.024
Polar
3z2-r22.047
x2-y2-0.229
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.398 0.000 0.000
y 0.000 2.296 0.000
z 0.000 0.000 9.741


<r2> (average value of r2) Å2
<r2> 83.604
(<r2>)1/2 9.144

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-189.493384
Energy at 298.15K 
HF Energy-189.493384
Nuclear repulsion energy87.453901
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 B97D3/3-21G*
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' 3080 3080 20.56 130.55 0.70 0.82
2 A' 3015 3015 32.20 173.28 0.12 0.21
3 A' 2254 2254 517.18 16.50 0.37 0.55
4 A' 1723 1723 15.26 2.05 0.56 0.72
5 A' 1506 1506 4.52 20.99 0.55 0.71
6 A' 1086 1086 3.12 1.26 0.23 0.37
7 A' 914 914 5.74 32.02 0.28 0.44
8 A' 501 501 13.58 2.13 0.67 0.80
9 A' 82 82 16.15 2.15 0.74 0.85
10 A" 995 995 28.36 0.22 0.75 0.86
11 A" 743 743 18.24 3.20 0.75 0.86
12 A" 249 249 0.06 5.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8073.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8073.6 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 B97D3/3-21G*
ABC
8.10174 0.13780 0.13550

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.543 -1.795 0.000
C2 0.000 -0.587 0.000
C3 -0.192 0.680 0.000
O4 -0.458 1.859 0.000
H5 1.629 -1.956 0.000
H6 -0.069 -2.705 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32472.58203.78841.09801.0961
C21.32471.28132.48792.12802.1194
C32.58201.28131.20833.20403.3873
O43.78842.48791.20834.34844.5803
H51.09802.12803.20404.34841.8552
H61.09612.11943.38734.58031.8552

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 164.441 C2 C1 H5 122.618
C2 C1 H6 121.919 C2 C3 O4 175.906
H5 C1 H6 115.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.398      
2 C 0.158      
3 C 0.215      
4 O -0.434      
5 H 0.228      
6 H 0.231      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.041 -2.388 0.000 2.605
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.025 -0.713 0.000
y -0.713 -21.712 0.000
z 0.000 0.000 -22.504
Traceless
 xyz
x 0.083 -0.713 0.000
y -0.713 0.553 0.000
z 0.000 0.000 -0.636
Polar
3z2-r2-1.272
x2-y2-0.313
xy-0.713
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.886 -1.801 0.000
y -1.801 9.148 0.000
z 0.000 0.000 1.413


<r2> (average value of r2) Å2
<r2> 83.074
(<r2>)1/2 9.114