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: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-190.463582
Energy at 298.15K 
HF Energy-190.276177
Nuclear repulsion energy87.941864
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 B2PLYP/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 3127 2968 30.31 192.61 0.11 0.20
2 A1 2328 2210 763.94 28.95 0.34 0.51
3 A1 1793 1702 19.12 3.57 0.41 0.58
4 A1 1521 1443 6.57 18.43 0.51 0.68
5 A1 930 883 5.95 40.98 0.28 0.44
6 B1 1020 968 22.63 0.04 0.75 0.86
7 B1 643 611 19.52 2.00 0.75 0.86
8 B1 234 222 0.02 4.29 0.75 0.86
9 B2 3195 3033 14.46 126.82 0.75 0.86
10 B2 1089 1033 1.31 0.36 0.75 0.86
11 B2 439 417 13.59 1.57 0.75 0.86
12 B2 119i 113i 15.63 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8099.7 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 7688.3 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 B2PLYP/6-31G*
ABC
9.84031 0.13771 0.13581

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

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 -0.560
C3 0.000 0.000 0.719
O4 0.000 0.000 1.907
H5 0.000 0.922 -2.464
H6 0.000 -0.922 -2.464

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32132.60063.78841.09071.0907
C21.32131.27932.46712.11562.1156
C32.60061.27931.18783.31423.3142
O43.78842.46711.18784.46744.4674
H51.09072.11563.31424.46741.8438
H61.09072.11563.31424.46741.8438

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 122.302
C2 C1 H6 122.302 C2 C3 O4 180.000
H5 C1 H6 115.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.419      
2 C 0.256      
3 C 0.160      
4 O -0.370      
5 H 0.186      
6 H 0.186      


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 -2.690 2.690
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.237 0.000 0.000
y 0.000 -22.138 0.000
z 0.000 0.000 -21.657
Traceless
 xyz
x -0.339 0.000 0.000
y 0.000 -0.191 0.000
z 0.000 0.000 0.530
Polar
3z2-r21.060
x2-y2-0.098
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.843 0.000 0.000
y 0.000 2.721 0.000
z 0.000 0.000 10.255


<r2> (average value of r2) Å2
<r2> 82.899
(<r2>)1/2 9.105

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-190.464860
Energy at 298.15K 
HF Energy-190.275677
Nuclear repulsion energy88.166815
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 B2PLYP/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' 3218 3054 13.21 114.34 0.66 0.80
2 A' 3139 2979 27.47 143.29 0.12 0.22
3 A' 2211 2099 749.48 37.67 0.36 0.53
4 A' 1757 1668 7.17 1.32 0.75 0.86
5 A' 1523 1446 1.88 19.53 0.54 0.70
6 A' 1093 1037 17.67 5.06 0.16 0.28
7 A' 954 906 2.61 33.31 0.21 0.34
8 A' 492 467 12.95 4.58 0.61 0.76
9 A' 173 164 19.45 5.61 0.75 0.86
10 A" 1024 972 23.10 0.19 0.75 0.86
11 A" 701 666 12.31 2.71 0.75 0.86
12 A" 273 259 3.17 6.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8278.4 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 7857.8 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 B2PLYP/6-31G*
ABC
4.93457 0.14511 0.14096

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.045 -1.493 0.000
C2 0.000 -0.667 0.000
C3 -0.349 0.594 0.000
O4 -0.896 1.640 0.000
H5 2.081 -1.152 0.000
H6 0.909 -2.573 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33252.51023.68641.09051.0882
C21.33251.30862.47542.13692.1116
C32.51021.30861.18082.99223.4078
O43.68642.47541.18084.08204.5838
H51.09052.13692.99224.08201.8419
H61.08822.11163.40784.58381.8419

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 143.778 C2 C1 H5 123.440
C2 C1 H6 121.131 C2 C3 O4 167.818
H5 C1 H6 115.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.336      
2 C -0.030      
3 C 0.347      
4 O -0.345      
5 H 0.182      
6 H 0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.886 -1.480 0.000 2.397
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.507 -0.869 -0.001
y -0.869 -22.675 0.003
z -0.001 0.003 -22.369
Traceless
 xyz
x 1.016 -0.869 -0.001
y -0.869 -0.737 0.003
z -0.001 0.003 -0.279
Polar
3z2-r2-0.557
x2-y21.168
xy-0.869
xz-0.001
yz0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.913 -2.861 0.000
y -2.861 8.104 0.000
z 0.000 0.000 1.919


<r2> (average value of r2) Å2
<r2> 80.367
(<r2>)1/2 8.965