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: B3PW91/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 B3PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-190.650209
Energy at 298.15K 
HF Energy-190.650209
Nuclear repulsion energy88.671327
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 B3PW91/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 3074 2966 30.40 231.81 0.10 0.19
2 A1 2323 2242 977.65 45.80 0.53 0.69
3 A1 1800 1738 36.03 2.55 0.56 0.72
4 A1 1476 1425 2.36 11.55 0.54 0.70
5 A1 933 900 5.97 51.02 0.15 0.27
6 B1 1022 987 23.95 1.60 0.75 0.86
7 B1 651 628 18.63 0.18 0.75 0.86
8 B1 220 213 0.45 1.89 0.75 0.86
9 B2 3141 3031 6.32 142.62 0.75 0.86
10 B2 1063 1026 2.22 0.00 0.75 0.86
11 B2 461 445 7.73 2.75 0.75 0.86
12 B2 125i 120i 14.39 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8019.5 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 7739.6 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 B3PW91/aug-cc-pVTZ
ABC
9.81487 0.14001 0.13804

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.867
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.718
O4 0.000 0.000 1.889
H5 0.000 0.923 -2.445
H6 0.000 -0.923 -2.445

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31222.58463.75611.08921.0892
C21.31221.27242.44392.10372.1037
C32.58461.27241.17153.29473.2947
O43.75612.44391.17154.43154.4315
H51.08922.10373.29474.43151.8462
H61.08922.10373.29474.43151.8462

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 122.060
C2 C1 H6 122.060 C2 C3 O4 180.000
H5 C1 H6 115.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.913      
2 C 0.861      
3 C 0.010      
4 O -0.484      
5 H 0.263      
6 H 0.263      


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 -2.786 2.786
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.682 0.000 0.000
y 0.000 -22.431 0.000
z 0.000 0.000 -21.862
Traceless
 xyz
x -0.536 0.000 0.000
y 0.000 -0.159 0.000
z 0.000 0.000 0.695
Polar
3z2-r21.390
x2-y2-0.251
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.752 0.000 0.000
y 0.000 4.241 0.000
z 0.000 0.000 11.191


<r2> (average value of r2) Å2
<r2> 82.007
(<r2>)1/2 9.056

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-190.650908
Energy at 298.15K 
HF Energy-190.650908
Nuclear repulsion energy88.872964
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 B3PW91/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' 3156 3046 6.01 124.42 0.70 0.83
2 A' 3081 2974 29.14 192.21 0.11 0.20
3 A' 2249 2170 991.90 51.90 0.53 0.69
4 A' 1778 1716 11.95 4.11 0.25 0.40
5 A' 1478 1427 1.11 11.74 0.58 0.73
6 A' 1068 1031 16.78 2.85 0.03 0.05
7 A' 952 919 3.40 43.78 0.11 0.21
8 A' 502 485 12.08 4.07 0.74 0.85
9 A' 149 144 21.93 4.88 0.71 0.83
10 A" 1028 992 23.66 1.69 0.75 0.86
11 A" 697 672 13.68 0.28 0.75 0.86
12 A" 265 256 0.86 2.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8201.4 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 7915.1 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 B3PW91/aug-cc-pVTZ
ABC
5.88401 0.14524 0.14174

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.910 -1.584 0.000
C2 0.000 -0.629 0.000
C3 -0.312 0.623 0.000
O4 -0.775 1.694 0.000
H5 1.979 -1.376 0.000
H6 0.631 -2.635 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31882.52263.68511.08931.0874
C21.31881.29062.44862.11562.1025
C32.52261.29061.16623.04083.3916
O43.68512.44861.16624.12414.5509
H51.08932.11563.04084.12411.8444
H61.08742.10253.39164.55091.8444

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.347 C2 C1 H5 122.644
C2 C1 H6 121.501 C2 C3 O4 170.593
H5 C1 H6 115.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.652      
2 C 0.481      
3 C -0.008      
4 O -0.409      
5 H 0.329      
6 H 0.259      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.716 -1.866 0.000 2.536
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.974 -0.813 0.000
y -0.813 -22.584 0.000
z 0.000 0.000 -22.799
Traceless
 xyz
x 0.717 -0.813 0.000
y -0.813 -0.197 0.000
z 0.000 0.000 -0.520
Polar
3z2-r2-1.040
x2-y20.610
xy-0.813
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.734 -2.497 0.000
y -2.497 9.561 0.000
z 0.000 0.000 3.806


<r2> (average value of r2) Å2
<r2> 80.231
(<r2>)1/2 8.957