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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*
 hartrees
Energy at 0K-190.578160
Energy at 298.15K 
HF Energy-190.578160
Nuclear repulsion energy88.394263
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 B1B95/6-31G*
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 3123 2965 28.24 191.73 0.11 0.20
2 A1 2375 2255 888.46 30.30 0.35 0.51
3 A1 1839 1746 25.09 0.66 0.53 0.70
4 A1 1503 1427 4.68 17.70 0.53 0.69
5 A1 948 900 6.35 39.29 0.28 0.44
6 B1 1020 968 24.34 0.08 0.75 0.86
7 B1 657 624 22.38 2.26 0.75 0.86
8 B1 236 224 0.01 4.59 0.75 0.86
9 B2 3194 3032 12.73 126.24 0.75 0.86
10 B2 1075 1020 1.20 0.35 0.75 0.86
11 B2 454 431 16.38 1.87 0.75 0.86
12 B2 67i 64i 15.12 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8178.0 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 7763.3 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 B1B95/6-31G*
ABC
9.82621 0.13912 0.13718

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.872
C2 0.000 0.000 -0.557
C3 0.000 0.000 0.719
O4 0.000 0.000 1.896
H5 0.000 0.923 -2.453
H6 0.000 -0.923 -2.453

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31452.59093.76791.09041.0904
C21.31451.27642.45342.10822.1082
C32.59091.27641.17703.30353.3035
O43.76792.45341.17704.44594.4459
H51.09042.10823.30354.44591.8451
H61.09042.10823.30354.44591.8451

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 122.209
C2 C1 H6 122.209 C2 C3 O4 180.000
H5 C1 H6 115.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.445      
2 C 0.263      
3 C 0.177      
4 O -0.389      
5 H 0.197      
6 H 0.197      


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 -2.694 2.694
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.077 0.000 0.000
y 0.000 -21.883 0.000
z 0.000 0.000 -21.349
Traceless
 xyz
x -0.461 0.000 0.000
y 0.000 -0.170 0.000
z 0.000 0.000 0.631
Polar
3z2-r21.262
x2-y2-0.194
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.852 0.000 0.000
y 0.000 2.719 0.000
z 0.000 0.000 10.054


<r2> (average value of r2) Å2
<r2> 82.084
(<r2>)1/2 9.060

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-190.578465
Energy at 298.15K 
HF Energy-190.578465
Nuclear repulsion energy88.535472
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 B1B95/6-31G*
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' 3206 3044 12.66 120.07 0.69 0.82
2 A' 3130 2971 27.26 159.43 0.12 0.21
3 A' 2303 2187 895.42 34.42 0.36 0.53
4 A' 1819 1726 11.09 1.01 0.66 0.80
5 A' 1507 1431 2.15 18.72 0.55 0.71
6 A' 1076 1021 11.73 4.05 0.16 0.28
7 A' 966 917 4.06 33.57 0.23 0.37
8 A' 484 460 15.88 3.78 0.61 0.76
9 A' 127 121 19.77 4.86 0.74 0.85
10 A" 1025 973 24.07 0.17 0.75 0.86
11 A" 691 656 17.89 2.72 0.75 0.86
12 A" 261 247 1.52 6.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8296.7 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 7876.1 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 B1B95/6-31G*
ABC
6.20174 0.14354 0.14030

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.866 -1.620 0.000
C2 0.000 -0.623 0.000
C3 -0.291 0.637 0.000
O4 -0.742 1.720 0.000
H5 1.946 -1.468 0.000
H6 0.539 -2.658 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32102.53693.70711.09061.0887
C21.32101.29342.45752.12212.1054
C32.53691.29341.17283.07243.3984
O43.70712.45751.17284.17044.5616
H51.09062.12213.07244.17041.8433
H61.08872.10543.39844.56161.8433

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 152.017 C2 C1 H5 122.986
C2 C1 H6 121.486 C2 C3 O4 170.384
H5 C1 H6 115.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.374      
2 C 0.022      
3 C 0.338      
4 O -0.373      
5 H 0.195      
6 H 0.192      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.634 -1.910 0.000 2.514
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.464 -0.772 0.000
y -0.772 -22.022 0.000
z 0.000 0.000 -22.160
Traceless
 xyz
x 0.627 -0.772 0.000
y -0.772 -0.210 0.000
z 0.000 0.000 -0.417
Polar
3z2-r2-0.834
x2-y20.558
xy-0.772
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.221 -2.555 0.000
y -2.555 8.578 0.000
z 0.000 0.000 1.897


<r2> (average value of r2) Å2
<r2> 80.563
(<r2>)1/2 8.976