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: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-189.400520
Energy at 298.15K 
HF Energy-189.400520
Nuclear repulsion energy88.083063
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 HSEh1PBE/3-21G
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 3097 2984 20.57 168.12 0.11 0.19
2 A1 2364 2278 642.16 22.53 0.34 0.51
3 A1 1801 1735 27.31 0.73 0.67 0.80
4 A1 1525 1469 3.17 19.23 0.55 0.71
5 A1 942 907 6.20 35.74 0.30 0.46
6 B1 1038 1000 29.38 0.57 0.75 0.86
7 B1 777 749 27.88 3.93 0.75 0.86
8 B1 242 233 0.91 5.22 0.75 0.86
9 B2 3166 3050 10.43 115.96 0.75 0.86
10 B2 1106 1065 0.54 0.06 0.75 0.86
11 B2 544 524 22.17 1.53 0.75 0.86
12 B2 94 90 15.80 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8347.8 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 8041.5 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 HSEh1PBE/3-21G
ABC
9.78318 0.13851 0.13657

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.873
C2 0.000 0.000 -0.560
C3 0.000 0.000 0.710
O4 0.000 0.000 1.906
H5 0.000 0.925 -2.454
H6 0.000 -0.925 -2.454

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31292.58253.77901.09211.0921
C21.31291.26962.46612.10772.1077
C32.58251.26961.19653.29603.2960
O43.77902.46611.19654.45714.4571
H51.09212.10773.29604.45711.8492
H61.09212.10773.29604.45711.8492

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 122.153
C2 C1 H6 122.153 C2 C3 O4 180.000
H5 C1 H6 115.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.386      
2 C 0.155      
3 C 0.189      
4 O -0.456      
5 H 0.249      
6 H 0.249      


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 -2.765 2.765
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.608 0.000 0.000
y 0.000 -22.284 0.000
z 0.000 0.000 -21.471
Traceless
 xyz
x -0.731 0.000 0.000
y 0.000 -0.245 0.000
z 0.000 0.000 0.975
Polar
3z2-r21.951
x2-y2-0.324
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.370 0.000 0.000
y 0.000 2.230 0.000
z 0.000 0.000 9.591


<r2> (average value of r2) Å2
<r2> 82.585
(<r2>)1/2 9.088

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-189.400520
Energy at 298.15K 
HF Energy-189.400520
Nuclear repulsion energy88.078124
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 HSEh1PBE/3-21G
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' 3167 3051 10.39 115.86 0.75 0.86
2 A' 3098 2984 20.51 168.02 0.11 0.19
3 A' 2364 2277 641.92 22.55 0.34 0.51
4 A' 1800 1734 27.30 0.73 0.67 0.80
5 A' 1525 1469 3.17 19.22 0.55 0.71
6 A' 1106 1065 0.54 0.06 0.75 0.86
7 A' 941 907 6.19 35.74 0.30 0.46
8 A' 544 524 22.17 1.53 0.75 0.86
9 A' 94 91 15.80 0.02 0.75 0.86
10 A" 1038 1000 29.38 0.57 0.75 0.86
11 A" 777 749 27.90 3.93 0.75 0.86
12 A" 243 234 0.91 5.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8348.2 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 8041.8 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 HSEh1PBE/3-21G
ABC
9.78288 0.13849 0.13655

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -1.873 0.000
C2 0.000 -0.560 0.000
C3 -0.000 0.710 0.000
O4 -0.000 1.906 0.000
H5 0.925 -2.454 0.000
H6 -0.924 -2.454 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31302.58273.77921.09201.0920
C21.31301.26972.46632.10762.1076
C32.58271.26971.19663.29593.2961
O43.77922.46631.19664.45714.4573
H51.09202.10763.29594.45711.8492
H61.09202.10763.29614.45731.8492

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.987 C2 C1 H5 122.143
C2 C1 H6 122.143 C2 C3 O4 179.999
H5 C1 H6 115.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.386      
2 C 0.154      
3 C 0.189      
4 O -0.456      
5 H 0.249      
6 H 0.249      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.001 -2.766 0.000 2.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.284 -0.001 0.000
y -0.001 -21.471 0.000
z 0.000 0.000 -22.609
Traceless
 xyz
x -0.244 -0.001 0.000
y -0.001 0.975 0.000
z 0.000 0.000 -0.731
Polar
3z2-r2-1.463
x2-y2-0.813
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.230 -0.002 0.000
y -0.002 9.591 0.000
z 0.000 0.000 1.370


<r2> (average value of r2) Å2
<r2> 82.593
(<r2>)1/2 9.088