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: B3LYPultrafine/6-311G*

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 B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-190.709062
Energy at 298.15K 
HF Energy-190.709062
Nuclear repulsion energy88.523499
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 B3LYPultrafine/6-311G*
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 3066 2963 38.49 209.06 0.13 0.24
2 A1 2328 2249 928.68 29.96 0.38 0.55
3 A1 1797 1736 29.26 0.88 0.62 0.76
4 A1 1492 1441 3.93 16.76 0.54 0.70
5 A1 930 898 7.05 40.17 0.27 0.42
6 B1 1010 976 24.44 0.44 0.75 0.86
7 B1 656 634 25.14 1.26 0.75 0.86
8 B1 221 213 0.58 3.97 0.75 0.86
9 B2 3131 3025 17.11 143.26 0.75 0.86
10 B2 1076 1040 1.40 0.22 0.75 0.86
11 B2 474 458 14.82 2.32 0.75 0.86
12 B2 115i 111i 17.60 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8032.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7761.5 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 B3LYPultrafine/6-311G*
ABC
9.82612 0.13954 0.13758

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.870
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.719
O4 0.000 0.000 1.892
H5 0.000 0.923 -2.452
H6 0.000 -0.923 -2.452

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31542.58853.76231.09101.0910
C21.31541.27322.44692.11012.1101
C32.58851.27321.17383.30233.3023
O43.76232.44691.17384.44154.4415
H51.09102.11013.30234.44151.8451
H61.09102.11013.30234.44151.8451

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 122.260
C2 C1 H6 122.260 C2 C3 O4 180.000
H5 C1 H6 115.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.409      
2 C -0.017      
3 C 0.174      
4 O -0.217      
5 H 0.235      
6 H 0.235      


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 -2.704 2.704
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.672 0.000 0.000
y 0.000 -22.430 0.000
z 0.000 0.000 -21.736
Traceless
 xyz
x -0.590 0.000 0.000
y 0.000 -0.226 0.000
z 0.000 0.000 0.815
Polar
3z2-r21.631
x2-y2-0.243
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.207 0.000 0.000
y 0.000 2.910 0.000
z 0.000 0.000 10.368


<r2> (average value of r2) Å2
<r2> 82.217
(<r2>)1/2 9.067

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-190.709571
Energy at 298.15K 
HF Energy-190.709571
Nuclear repulsion energy88.684589
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 B3LYPultrafine/6-311G*
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' 3143 3038 16.51 133.16 0.69 0.81
2 A' 3072 2968 37.99 173.96 0.15 0.26
3 A' 2260 2184 939.37 34.25 0.40 0.57
4 A' 1778 1718 12.51 1.19 0.63 0.77
5 A' 1498 1447 1.56 17.25 0.57 0.72
6 A' 1080 1044 11.91 3.82 0.14 0.24
7 A' 946 914 4.24 34.90 0.21 0.35
8 A' 503 486 15.00 4.80 0.58 0.74
9 A' 135 131 20.88 5.89 0.73 0.84
10 A" 1018 984 25.47 0.57 0.75 0.86
11 A" 697 673 19.33 1.91 0.75 0.86
12 A" 262 253 0.81 4.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8196.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7919.8 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 B3LYPultrafine/6-311G*
ABC
6.16275 0.14405 0.14076

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.871 -1.614 0.000
C2 0.000 -0.621 0.000
C3 -0.301 0.633 0.000
O4 -0.741 1.716 0.000
H5 1.951 -1.457 0.000
H6 0.552 -2.656 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32142.53463.70011.09141.0893
C21.32141.28942.45172.12272.1087
C32.53461.28941.16923.07223.3977
O43.70012.45171.16924.16104.5593
H51.09142.12273.07224.16101.8425
H61.08932.10873.39774.55931.8425

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 152.243 C2 C1 H5 122.949
C2 C1 H6 121.724 C2 C3 O4 171.404
H5 C1 H6 115.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.412      
2 C -0.104      
3 C 0.260      
4 O -0.212      
5 H 0.231      
6 H 0.236      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.656 -1.880 0.000 2.505
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.968 -0.845 0.000
y -0.845 -22.515 0.000
z 0.000 0.000 -22.751
Traceless
 xyz
x 0.665 -0.845 0.000
y -0.845 -0.156 0.000
z 0.000 0.000 -0.509
Polar
3z2-r2-1.018
x2-y20.547
xy-0.845
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.523 -2.601 0.000
y -2.601 8.833 0.000
z 0.000 0.000 2.254


<r2> (average value of r2) Å2
<r2> 80.689
(<r2>)1/2 8.983