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/daug-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 HSEh1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-190.521986
Energy at 298.15K 
HF Energy-190.521986
Nuclear repulsion energy88.756738
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/daug-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 3086 3086 28.87 229.43 0.10 0.19
2 A1 2336 2336 1008.14 46.75 0.53 0.69
3 A1 1812 1812 35.61 2.52 0.46 0.63
4 A1 1478 1478 1.99 11.41 0.55 0.71
5 A1 937 937 5.76 51.53 0.15 0.26
6 B1 1028 1028 24.20 1.71 0.75 0.86
7 B1 655 655 19.13 0.18 0.75 0.86
8 B1 220 220 0.50 1.96 0.75 0.86
9 B2 3155 3155 5.48 140.64 0.75 0.86
10 B2 1063 1063 2.24 0.00 0.75 0.86
11 B2 468 468 8.16 2.93 0.75 0.86
12 B2 117i 117i 14.54 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8060.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8060.6 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/daug-cc-pVTZ
ABC
9.81446 0.14027 0.13829

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.865
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.887
H5 0.000 0.923 -2.443
H6 0.000 -0.923 -2.443

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31122.58313.75251.08891.0889
C21.31121.27192.44132.10222.1022
C32.58311.27191.16943.29263.2926
O43.75252.44131.16944.42734.4273
H51.08892.10223.29264.42731.8462
H61.08892.10223.29264.42731.8462

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 122.028
C2 C1 H6 122.028 C2 C3 O4 180.000
H5 C1 H6 115.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.758      
2 C 0.833      
3 C 0.530      
4 O -1.038      
5 H 0.217      
6 H 0.217      


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 -2.785 2.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.780 0.000 0.000
y 0.000 -22.507 0.000
z 0.000 0.000 -21.866
Traceless
 xyz
x -0.594 0.000 0.000
y 0.000 -0.184 0.000
z 0.000 0.000 0.778
Polar
3z2-r21.555
x2-y2-0.273
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.783 0.000 0.000
y 0.000 4.264 0.000
z 0.000 0.000 11.169


<r2> (average value of r2) Å2
<r2> 81.921
(<r2>)1/2 9.051

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HSEh1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-190.522566
Energy at 298.15K 
HF Energy-190.522566
Nuclear repulsion energy88.948543
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/daug-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' 3168 3168 5.31 124.04 0.71 0.83
2 A' 3093 3093 28.01 193.15 0.11 0.19
3 A' 2267 2267 1025.38 52.16 0.53 0.69
4 A' 1792 1792 12.67 4.27 0.23 0.37
5 A' 1480 1480 1.03 11.55 0.58 0.74
6 A' 1069 1069 16.37 2.83 0.03 0.05
7 A' 956 956 3.42 44.56 0.11 0.20
8 A' 505 505 12.34 4.16 0.75 0.85
9 A' 142 142 22.34 4.66 0.71 0.83
10 A" 1033 1033 23.88 1.80 0.75 0.86
11 A" 697 697 14.56 0.27 0.75 0.86
12 A" 263 263 0.69 2.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8232.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8232.9 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/daug-cc-pVTZ
ABC
6.04735 0.14516 0.14176

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.887 -1.598 0.000
C2 0.000 -0.624 0.000
C3 -0.305 0.628 0.000
O4 -0.754 1.702 0.000
H5 1.960 -1.414 0.000
H6 0.584 -2.642 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31732.52523.68601.08901.0872
C21.31731.28882.44572.11302.1013
C32.52521.28881.16443.04943.3894
O43.68602.44571.16444.13254.5464
H51.08902.11303.04944.13251.8445
H61.08722.10133.38944.54641.8445

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 151.378 C2 C1 H5 122.558
C2 C1 H6 121.542 C2 C3 O4 170.984
H5 C1 H6 115.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.476      
2 C 0.628      
3 C 0.198      
4 O -0.976      
5 H 0.408      
6 H 0.218      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.683 -1.911 0.000 2.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.069 -0.827 0.000
y -0.827 -22.568 0.000
z 0.000 0.000 -22.881
Traceless
 xyz
x 0.655 -0.827 0.000
y -0.827 -0.093 0.000
z 0.000 0.000 -0.562
Polar
3z2-r2-1.125
x2-y20.499
xy-0.827
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.676 -2.446 0.000
y -2.446 9.634 0.000
z 0.000 0.000 3.825


<r2> (average value of r2) Å2
<r2> 80.262
(<r2>)1/2 8.959