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: TPSSh/STO-3G

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 TPSSh/STO-3G
 hartrees
Energy at 0K-188.217308
Energy at 298.15K 
HF Energy-188.217308
Nuclear repulsion energy86.408626
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 TPSSh/STO-3G
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 3302 3302 3.65 94.05 0.13 0.23
2 A1 2389 2389 330.94 21.98 0.33 0.50
3 A1 1840 1840 7.37 2.19 0.74 0.85
4 A1 1605 1605 1.36 24.52 0.67 0.81
5 A1 944 944 0.51 25.34 0.30 0.47
6 B1 1002 1002 12.46 0.02 0.75 0.86
7 B1 608 608 5.41 2.40 0.75 0.86
8 B1 225 225 0.00 1.86 0.75 0.86
9 B2 3427 3427 0.69 72.79 0.75 0.86
10 B2 1132 1132 1.29 0.00 0.75 0.86
11 B2 351 351 5.02 0.49 0.75 0.86
12 B2 160i 160i 11.07 0.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8332.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8332.6 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 TPSSh/STO-3G
ABC
9.64410 0.13345 0.13163

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.901
C2 0.000 0.000 -0.575
C3 0.000 0.000 0.713
O4 0.000 0.000 1.948
H5 0.000 0.931 -2.503
H6 0.000 -0.931 -2.503

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32612.61403.84941.10851.1085
C21.32611.28792.52332.14072.1407
C32.61401.28791.23543.34753.3475
O43.84942.52331.23544.54724.5472
H51.10852.14073.34754.54721.8625
H61.10852.14073.34754.54721.8625

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 122.855
C2 C1 H6 122.855 C2 C3 O4 180.000
H5 C1 H6 114.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.100      
2 C -0.089      
3 C 0.124      
4 O -0.109      
5 H 0.087      
6 H 0.087      


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 -1.402 1.402
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.650 0.000 0.000
y 0.000 1.156 0.000
z 0.000 0.000 7.325


<r2> (average value of r2) Å2
<r2> 83.936
(<r2>)1/2 9.162

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/STO-3G
 hartrees
Energy at 0K-188.218724
Energy at 298.15K 
HF Energy-188.218724
Nuclear repulsion energy86.462692
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 TPSSh/STO-3G
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' 3455 3455 0.92 65.70 0.69 0.82
2 A' 3319 3319 6.40 75.24 0.13 0.23
3 A' 2233 2233 263.26 25.23 0.34 0.50
4 A' 1811 1811 20.52 1.54 0.46 0.63
5 A' 1594 1594 2.46 25.14 0.66 0.79
6 A' 1117 1117 9.90 1.54 0.20 0.33
7 A' 953 953 0.54 19.56 0.22 0.36
8 A' 411 411 5.74 2.24 0.64 0.78
9 A' 189 189 10.51 2.82 0.74 0.85
10 A" 996 996 14.06 0.17 0.75 0.86
11 A" 704 704 2.21 3.58 0.75 0.86
12 A" 251 251 0.88 2.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8516.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8516.1 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 TPSSh/STO-3G
ABC
5.35185 0.13911 0.13558

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.976 -1.577 0.000
C2 0.000 -0.663 0.000
C3 -0.280 0.630 0.000
O4 -0.873 1.706 0.000
H5 2.056 -1.329 0.000
H6 0.753 -2.659 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33722.53903.76861.10791.1051
C21.33721.32272.52552.16092.1334
C32.53901.32271.22973.04793.4472
O43.76862.52551.22974.21824.6588
H51.10792.16093.04794.21821.8624
H61.10512.13343.44724.65881.8624

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.323 C2 C1 H5 123.936
C2 C1 H6 121.452 C2 C3 O4 163.332
H5 C1 H6 114.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.111      
2 C -0.093      
3 C 0.133      
4 O -0.104      
5 H 0.086      
6 H 0.089      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.098 -0.722 0.000 1.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.618 -2.269 0.000
y -2.269 5.823 0.000
z 0.000 0.000 0.713


<r2> (average value of r2) Å2
<r2> 81.826
(<r2>)1/2 9.046