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: B3LYP/daug-cc-pVDZ

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 B3LYP/daug-cc-pVDZ
 hartrees
Energy at 0K-190.683353
Energy at 298.15K 
HF Energy-190.683353
Nuclear repulsion energy88.010055
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 B3LYP/daug-cc-pVDZ
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 3073 3073 31.79 241.17 0.11 0.19
2 A1 2312 2312 973.33 45.95 0.53 0.70
3 A1 1783 1783 43.28 2.97 0.52 0.69
4 A1 1466 1466 3.24 11.82 0.54 0.70
5 A1 926 926 6.93 53.21 0.15 0.26
6 B1 1038 1038 23.86 1.65 0.75 0.86
7 B1 619 619 17.85 0.18 0.75 0.86
8 B1 204 204 0.58 2.10 0.75 0.86
9 B2 3148 3148 7.56 152.62 0.75 0.86
10 B2 1050 1050 2.13 0.00 0.75 0.86
11 B2 430 430 6.03 2.85 0.75 0.86
12 B2 184i 184i 15.56 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7932.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7932.2 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 B3LYP/daug-cc-pVDZ
ABC
9.70980 0.13788 0.13595

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.882
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.723
O4 0.000 0.000 1.903
H5 0.000 0.928 -2.464
H6 0.000 -0.928 -2.464

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32322.60513.78521.09561.0956
C21.32321.28182.46192.11952.1195
C32.60511.28181.18013.31973.3197
O43.78522.46191.18014.46494.4649
H51.09562.11953.31974.46491.8562
H61.09562.11953.31974.46491.8562

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 122.104
C2 C1 H6 122.104 C2 C3 O4 180.000
H5 C1 H6 115.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.054      
2 C -0.264      
3 C 1.190      
4 O -0.555      
5 H -0.712      
6 H -0.712      


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 -2.863 2.863
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.940 0.000 0.000
y 0.000 -22.799 0.000
z 0.000 0.000 -22.350
Traceless
 xyz
x -0.366 0.000 0.000
y 0.000 -0.153 0.000
z 0.000 0.000 0.520
Polar
3z2-r21.039
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 3.868 0.000 0.000
y 0.000 4.374 0.000
z 0.000 0.000 11.532


<r2> (average value of r2) Å2
<r2> 83.281
(<r2>)1/2 9.126

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYP/daug-cc-pVDZ
 hartrees
Energy at 0K-190.684977
Energy at 298.15K 
HF Energy-190.684977
Nuclear repulsion energy88.275353
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 B3LYP/daug-cc-pVDZ
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' 3171 3171 6.48 124.38 0.71 0.83
2 A' 3086 3086 29.10 189.40 0.11 0.20
3 A' 2203 2203 982.65 53.89 0.53 0.69
4 A' 1751 1751 10.16 5.86 0.19 0.32
5 A' 1470 1470 1.26 12.42 0.58 0.74
6 A' 1065 1065 21.36 3.49 0.04 0.07
7 A' 949 949 3.06 43.05 0.10 0.19
8 A' 498 498 12.34 4.94 0.74 0.85
9 A' 176 176 22.85 6.01 0.70 0.82
10 A" 1046 1046 23.93 1.77 0.75 0.86
11 A" 695 695 11.27 0.32 0.75 0.86
12 A" 274 274 1.63 2.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8191.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8191.7 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 B3LYP/daug-cc-pVDZ
ABC
5.07033 0.14498 0.14095

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.024 -1.512 0.000
C2 0.000 -0.659 0.000
C3 -0.345 0.602 0.000
O4 -0.875 1.649 0.000
H5 2.069 -1.187 0.000
H6 0.860 -2.593 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33242.51903.68761.09541.0933
C21.33241.30802.46852.13572.1166
C32.51901.30801.17313.00533.4153
O43.68762.46851.17314.08804.5833
H51.09542.13573.00534.08801.8551
H61.09332.11663.41534.58331.8551

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.109 C2 C1 H5 122.905
C2 C1 H6 121.197 C2 C3 O4 168.455
H5 C1 H6 115.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.526      
2 C -0.558      
3 C 1.128      
4 O -0.501      
5 H -0.777      
6 H -0.818      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.917 -1.643 0.000 2.525
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.247 -0.847 0.000
y -0.847 -23.263 0.000
z 0.000 0.000 -23.106
Traceless
 xyz
x 0.938 -0.847 0.000
y -0.847 -0.587 0.000
z 0.000 0.000 -0.351
Polar
3z2-r2-0.702
x2-y21.016
xy-0.847
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.268 -2.688 0.000
y -2.688 9.437 0.000
z 0.000 0.000 3.933


<r2> (average value of r2) Å2
<r2> 80.828
(<r2>)1/2 8.990