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: PBEPBEultrafine/TZVP

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 PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-190.505513
Energy at 298.15K 
HF Energy-190.505513
Nuclear repulsion energy87.925336
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 PBEPBEultrafine/TZVP
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 2994 2959 34.41 247.29 0.13 0.23
2 A1 2271 2245 764.04 27.60 0.47 0.64
3 A1 1747 1727 29.82 2.98 0.67 0.80
4 A1 1435 1418 2.88 18.08 0.56 0.72
5 A1 909 898 7.23 43.09 0.23 0.37
6 B1 976 964 26.25 0.07 0.75 0.86
7 B1 620 613 21.13 0.78 0.75 0.86
8 B1 217 214 0.58 2.71 0.75 0.86
9 B2 3056 3021 10.58 153.15 0.75 0.86
10 B2 1030 1018 0.98 0.48 0.75 0.86
11 B2 427 422 8.58 2.14 0.75 0.86
12 B2 140i 139i 18.86 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7769.7 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7681.1 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 PBEPBEultrafine/TZVP
ABC
9.67084 0.13777 0.13583

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/TZVP

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 -0.559
C3 0.000 0.000 0.721
O4 0.000 0.000 1.906
H5 0.000 0.930 -2.466
H6 0.000 -0.930 -2.466

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32192.60173.78701.09871.0987
C21.32191.27982.46502.12172.1217
C32.60171.27981.18523.31973.3197
O43.78702.46501.18524.46994.4699
H51.09872.12173.31974.46991.8599
H61.09872.12173.31974.46991.8599

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 122.178
C2 C1 H6 122.178 C2 C3 O4 180.000
H5 C1 H6 115.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.246      
2 C -0.074      
3 C 0.219      
4 O -0.198      
5 H 0.149      
6 H 0.149      


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 -2.715 2.715
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.798 0.000 0.000
y 0.000 -22.656 0.000
z 0.000 0.000 -21.996
Traceless
 xyz
x -0.472 0.000 0.000
y 0.000 -0.259 0.000
z 0.000 0.000 0.730
Polar
3z2-r21.461
x2-y2-0.142
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.617 0.000 0.000
y 0.000 3.299 0.000
z 0.000 0.000 11.165


<r2> (average value of r2) Å2
<r2> 83.218
(<r2>)1/2 9.122

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-190.506444
Energy at 298.15K 
HF Energy-190.506444
Nuclear repulsion energy88.125624
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 PBEPBEultrafine/TZVP
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' 3079 3044 8.94 139.41 0.69 0.82
2 A' 3004 2970 31.19 200.61 0.14 0.25
3 A' 2188 2163 758.50 34.79 0.49 0.66
4 A' 1721 1702 12.40 2.05 0.66 0.80
5 A' 1441 1424 0.98 17.93 0.53 0.69
6 A' 1039 1027 10.76 6.54 0.10 0.18
7 A' 930 919 4.55 37.04 0.17 0.28
8 A' 472 467 8.84 5.95 0.50 0.66
9 A' 161 159 19.09 7.50 0.72 0.84
10 A" 987 976 25.56 0.83 0.75 0.86
11 A" 675 667 13.21 1.33 0.75 0.86
12 A" 259 256 1.00 3.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7977.3 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7886.4 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 PBEPBEultrafine/TZVP
ABC
5.63742 0.14329 0.13974

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.941 -1.578 0.000
C2 0.000 -0.639 0.000
C3 -0.317 0.621 0.000
O4 -0.806 1.696 0.000
H5 2.016 -1.349 0.000
H6 0.683 -2.643 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32962.53373.71061.09861.0963
C21.32961.29952.46972.13692.1176
C32.53371.29951.18043.05303.4144
O43.71062.46971.18044.15064.5873
H51.09862.13693.05304.15061.8580
H61.09632.11763.41444.58731.8580

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 149.043 C2 C1 H5 123.015
C2 C1 H6 121.307 C2 C3 O4 169.638
H5 C1 H6 115.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.239      
2 C -0.151      
3 C 0.284      
4 O -0.178      
5 H 0.140      
6 H 0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.768 -1.754 0.000 2.491
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.159 -0.859 0.000
y -0.859 -22.902 0.000
z 0.000 0.000 -22.892
Traceless
 xyz
x 0.737 -0.859 0.000
y -0.859 -0.376 0.000
z 0.000 0.000 -0.361
Polar
3z2-r2-0.722
x2-y20.742
xy-0.859
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.342 -2.800 0.000
y -2.800 9.321 0.000
z 0.000 0.000 2.797


<r2> (average value of r2) Å2
<r2> 81.302
(<r2>)1/2 9.017