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/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.688055
Energy at 298.15K 
HF Energy-190.688055
Nuclear repulsion energy87.932681
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/6-311+G(3df,2p)
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 2978 2961 38.68 249.35 0.12 0.21
2 A1 2231 2219 806.85 38.36 0.52 0.69
3 A1 1721 1711 33.92 4.60 0.75 0.85
4 A1 1452 1444 4.85 12.95 0.56 0.72
5 A1 899 894 7.12 48.04 0.17 0.29
6 B1 985 979 23.50 1.79 0.75 0.86
7 B1 622 619 15.19 0.13 0.75 0.86
8 B1 215 214 0.30 1.82 0.75 0.86
9 B2 3032 3016 11.07 166.82 0.75 0.86
10 B2 1045 1039 1.87 0.06 0.75 0.86
11 B2 427 425 5.50 2.31 0.75 0.86
12 B2 152i 151i 13.60 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7726.7 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7684.2 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/6-311+G(3df,2p)
ABC
9.76143 0.13773 0.13582

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311+G(3df,2p)

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 0.720
O4 0.000 0.000 1.906
H5 0.000 0.926 -2.467
H6 0.000 -0.926 -2.467

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32272.60153.78771.09521.0952
C21.32271.27892.46502.12072.1207
C32.60151.27891.18623.31863.3186
O43.78772.46501.18624.46994.4699
H51.09522.12073.31864.46991.8512
H61.09522.12073.31864.46991.8512

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 122.308
C2 C1 H6 122.308 C2 C3 O4 180.000
H5 C1 H6 115.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.299      
2 C 0.916      
3 C -0.406      
4 O -0.575      
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
  0.000 0.000 -2.753 2.753
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.985 0.000 0.000
y 0.000 -22.890 0.000
z 0.000 0.000 -22.571
Traceless
 xyz
x -0.254 0.000 0.000
y 0.000 -0.112 0.000
z 0.000 0.000 0.366
Polar
3z2-r20.733
x2-y2-0.095
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.752 0.000 0.000
y 0.000 4.280 0.000
z 0.000 0.000 11.614


<r2> (average value of r2) Å2
<r2> 83.427
(<r2>)1/2 9.134

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.689346
Energy at 298.15K 
HF Energy-190.689346
Nuclear repulsion energy88.160803
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/6-311+G(3df,2p)
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' 3059 3042 8.89 133.16 0.69 0.82
2 A' 2991 2974 33.97 194.31 0.14 0.24
3 A' 2137 2125 802.71 47.12 0.53 0.70
4 A' 1692 1683 9.73 3.74 0.39 0.56
5 A' 1452 1444 1.56 12.55 0.61 0.75
6 A' 1051 1046 16.06 2.83 0.09 0.17
7 A' 920 915 3.55 41.18 0.11 0.20
8 A' 479 476 9.70 4.51 0.75 0.86
9 A' 172 171 19.48 6.39 0.72 0.84
10 A" 990 985 23.22 1.86 0.75 0.86
11 A" 680 677 9.52 0.27 0.75 0.86
12 A" 266 264 1.30 2.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7944.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7901.2 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/6-311+G(3df,2p)
ABC
5.31993 0.14408 0.14029

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.990 -1.541 0.000
C2 0.000 -0.650 0.000
C3 -0.334 0.609 0.000
O4 -0.847 1.671 0.000
H5 2.047 -1.258 0.000
H6 0.790 -2.615 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33172.52453.70011.09471.0925
C21.33171.30252.47102.13562.1175
C32.52451.30251.17983.02533.4138
O43.70012.47101.17984.11764.5878
H51.09472.13563.02534.11761.8504
H61.09252.11753.41384.58781.8504

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.809 C2 C1 H5 123.026
C2 C1 H6 121.414 C2 C3 O4 169.034
H5 C1 H6 115.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.343      
2 C 0.230      
3 C 0.290      
4 O -0.527      
5 H 0.174      
6 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.800 -1.699 0.000 2.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.390 -0.780 0.000
y -0.780 -23.317 0.000
z 0.000 0.000 -23.146
Traceless
 xyz
x 0.842 -0.780 0.000
y -0.780 -0.549 0.000
z 0.000 0.000 -0.293
Polar
3z2-r2-0.586
x2-y20.927
xy-0.780
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.142 -2.709 0.000
y -2.709 9.608 0.000
z 0.000 0.000 3.867


<r2> (average value of r2) Å2
<r2> 81.202
(<r2>)1/2 9.011