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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-190.576777
Energy at 298.15K 
HF Energy-190.576777
Nuclear repulsion energy88.165386
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 B3PW91/6-31G*
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 3102 2968 31.06      
2 A1 2355 2253 849.73      
3 A1 1820 1741 24.59      
4 A1 1499 1434 4.69      
5 A1 941 900 6.62      
6 B1 1012 968 25.65      
7 B1 653 625 21.53      
8 B1 236 226 0.02      
9 B2 3170 3032 13.90      
10 B2 1073 1027 1.02      
11 B2 447 428 15.29      
12 B2 79i 76i 15.41      

Unscaled Zero Point Vibrational Energy (zpe) 8113.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7762.6 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 B3PW91/6-31G*
ABC
9.78564 0.13842 0.13649

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.876
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.720
O4 0.000 0.000 1.901
H5 0.000 0.924 -2.460
H6 0.000 -0.924 -2.460

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31802.59663.77751.09321.0932
C21.31801.27852.45952.11432.1143
C32.59661.27851.18103.31173.3117
O43.77752.45951.18104.45794.4579
H51.09322.11433.31174.45791.8490
H61.09322.11433.31174.45791.8490

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 122.256
C2 C1 H6 122.256 C2 C3 O4 180.000
H5 C1 H6 115.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.472      
2 C 0.299      
3 C 0.164      
4 O -0.396      
5 H 0.203      
6 H 0.203      


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 -2.714 2.714
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.117 0.000 0.000
y 0.000 -21.903 0.000
z 0.000 0.000 -21.299
Traceless
 xyz
x -0.516 0.000 0.000
y 0.000 -0.195 0.000
z 0.000 0.000 0.711
Polar
3z2-r21.421
x2-y2-0.214
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.863 0.000 0.000
y 0.000 2.733 0.000
z 0.000 0.000 10.151


<r2> (average value of r2) Å2
<r2> 82.433
(<r2>)1/2 9.079

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-190.577223
Energy at 298.15K 
HF Energy-190.577223
Nuclear repulsion energy88.319368
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 B3PW91/6-31G*
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' 3186 3048 13.35      
2 A' 3110 2976 29.40      
3 A' 2275 2176 851.42      
4 A' 1796 1718 10.18      
5 A' 1503 1438 1.93      
6 A' 1075 1028 11.97      
7 A' 960 918 4.08      
8 A' 482 461 14.67      
9 A' 139 133 19.61      
10 A" 1018 974 25.57      
11 A" 691 661 16.45      
12 A" 263 252 1.72      

Unscaled Zero Point Vibrational Energy (zpe) 8247.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7890.7 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 B3PW91/6-31G*
ABC
5.91304 0.14335 0.13996

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.907 -1.598 0.000
C2 0.000 -0.631 0.000
C3 -0.304 0.630 0.000
O4 -0.777 1.707 0.000
H5 1.983 -1.407 0.000
H6 0.617 -2.650 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32552.53603.70951.09321.0912
C21.32551.29762.46422.12962.1110
C32.53601.29761.17633.06293.4071
O43.70952.46421.17634.16184.5748
H51.09322.12963.06294.16181.8471
H61.09122.11103.40714.57481.8471

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.366 C2 C1 H5 123.111
C2 C1 H6 121.426 C2 C3 O4 169.776
H5 C1 H6 115.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.392      
2 C 0.024      
3 C 0.344      
4 O -0.376      
5 H 0.200      
6 H 0.199      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.711 -1.850 0.000 2.520
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.422 -0.829 0.000
y -0.829 -22.060 0.000
z 0.000 0.000 -22.210
Traceless
 xyz
x 0.713 -0.829 0.000
y -0.829 -0.243 0.000
z 0.000 0.000 -0.469
Polar
3z2-r2-0.939
x2-y20.638
xy-0.829
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.391 -2.648 0.000
y -2.648 8.517 0.000
z 0.000 0.000 1.915


<r2> (average value of r2) Å2
<r2> 80.726
(<r2>)1/2 8.985