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/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-190.615145
Energy at 298.15K 
HF Energy-190.615145
Nuclear repulsion energy88.143306
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/aug-cc-pVTZ
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 3007 2961 42.66 261.90 0.11 0.20
2 A1 2257 2222 827.44 38.45 0.56 0.72
3 A1 1741 1714 30.73 4.31 0.75 0.86
4 A1 1455 1433 4.41 12.87 0.52 0.68
5 A1 906 893 6.91 50.29 0.15 0.26
6 B1 987 972 22.62 1.08 0.75 0.86
7 B1 624 614 15.00 0.07 0.75 0.86
8 B1 215 211 0.40 1.84 0.75 0.86
9 B2 3066 3019 13.11 171.65 0.75 0.86
10 B2 1046 1030 1.99 0.03 0.75 0.86
11 B2 426 420 4.95 2.44 0.75 0.86
12 B2 165i 162i 14.06 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7782.6 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 7663.5 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/aug-cc-pVTZ
ABC
9.76720 0.13838 0.13645

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.877
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.720
O4 0.000 0.000 1.901
H5 0.000 0.925 -2.460
H6 0.000 -0.925 -2.460

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31982.59693.77871.09341.0934
C21.31981.27722.45902.11542.1154
C32.59691.27721.18183.31143.3114
O43.77872.45901.18184.45834.4583
H51.09342.11543.31144.45831.8507
H61.09342.11543.31144.45831.8507

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 122.189
C2 C1 H6 122.189 C2 C3 O4 180.000
H5 C1 H6 115.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.832      
2 C 0.898      
3 C 0.037      
4 O -0.482      
5 H 0.190      
6 H 0.190      


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 -2.723 2.723
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.714 0.000 0.000
y 0.000 -22.567 0.000
z 0.000 0.000 -22.065
Traceless
 xyz
x -0.398 0.000 0.000
y 0.000 -0.178 0.000
z 0.000 0.000 0.575
Polar
3z2-r21.151
x2-y2-0.147
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.854 0.000 0.000
y 0.000 4.395 0.000
z 0.000 0.000 11.511


<r2> (average value of r2) Å2
<r2> 82.876
(<r2>)1/2 9.104

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-190.616762
Energy at 298.15K 
HF Energy-190.616762
Nuclear repulsion energy88.394030
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/aug-cc-pVTZ
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' 3095 3048 10.63 135.04 0.69 0.82
2 A' 3022 2976 37.73 201.95 0.12 0.21
3 A' 2154 2121 815.08 48.61 0.55 0.71
4 A' 1706 1679 7.50 3.95 0.32 0.49
5 A' 1456 1434 1.33 12.81 0.57 0.72
6 A' 1054 1038 17.96 3.08 0.04 0.08
7 A' 930 916 3.30 41.44 0.10 0.18
8 A' 490 483 9.56 4.43 0.73 0.85
9 A' 179 176 19.59 6.12 0.69 0.82
10 A" 994 978 22.71 1.31 0.75 0.86
11 A" 691 680 9.02 0.16 0.75 0.86
12 A" 269 264 1.46 2.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8018.8 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 7896.1 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 B97D3/aug-cc-pVTZ
ABC
5.06608 0.14552 0.14146

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.025 -1.506 0.000
C2 0.000 -0.659 0.000
C3 -0.345 0.598 0.000
O4 -0.877 1.646 0.000
H5 2.068 -1.178 0.000
H6 0.867 -2.585 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32992.51083.68131.09291.0906
C21.32991.30342.46592.13202.1124
C32.51081.30341.17512.99593.4061
O43.68132.46591.17514.08004.5762
H51.09292.13202.99594.08001.8496
H61.09062.11243.40614.57621.8496

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.903 C2 C1 H5 122.981
C2 C1 H6 121.230 C2 C3 O4 168.408
H5 C1 H6 115.789
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.503      
2 C 0.419      
3 C 0.025      
4 O -0.390      
5 H 0.256      
6 H 0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.842 -1.568 0.000 2.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.010 -0.849 0.000
y -0.849 -22.971 0.000
z 0.000 0.000 -22.877
Traceless
 xyz
x 0.913 -0.849 0.000
y -0.849 -0.527 0.000
z 0.000 0.000 -0.386
Polar
3z2-r2-0.772
x2-y20.960
xy-0.849
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.301 -2.675 0.000
y -2.675 9.383 0.000
z 0.000 0.000 3.932


<r2> (average value of r2) Å2
<r2> 80.426
(<r2>)1/2 8.968