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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-190.655663
Energy at 298.15K 
HF Energy-190.655663
Nuclear repulsion energy88.102078
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/6-31G*
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 3092 2962 30.97 194.91 0.11 0.20
2 A1 2339 2241 846.15 28.14 0.35 0.52
3 A1 1808 1732 24.69 1.15 0.46 0.63
4 A1 1507 1443 5.96 18.34 0.52 0.69
5 A1 937 898 6.88 39.27 0.28 0.44
6 B1 1012 970 22.37 0.07 0.75 0.86
7 B1 651 624 19.81 2.31 0.75 0.86
8 B1 241 231 0.00 4.65 0.75 0.86
9 B2 3155 3022 15.98 131.35 0.75 0.86
10 B2 1078 1033 1.29 0.39 0.75 0.86
11 B2 442 423 14.66 1.86 0.75 0.86
12 B2 64i 61i 13.88 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8098.6 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7758.5 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/6-31G*
ABC
9.80883 0.13823 0.13631

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.877
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.720
O4 0.000 0.000 1.903
H5 0.000 0.923 -2.462
H6 0.000 -0.923 -2.462

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31882.59713.78031.09301.0930
C21.31881.27832.46152.11582.1158
C32.59711.27831.18323.31323.3132
O43.78032.46151.18324.46174.4617
H51.09302.11583.31324.46171.8468
H61.09302.11583.31324.46171.8468

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 122.350
C2 C1 H6 122.350 C2 C3 O4 180.000
H5 C1 H6 115.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.442      
2 C 0.334      
3 C 0.140      
4 O -0.392      
5 H 0.180      
6 H 0.180      


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 -2.701 2.701
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.098 0.000 0.000
y 0.000 -21.962 0.000
z 0.000 0.000 -21.656
Traceless
 xyz
x -0.288 0.000 0.000
y 0.000 -0.086 0.000
z 0.000 0.000 0.374
Polar
3z2-r20.748
x2-y2-0.135
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.854 0.000 0.000
y 0.000 2.729 0.000
z 0.000 0.000 10.163


<r2> (average value of r2) Å2
<r2> 82.607
(<r2>)1/2 9.089

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-190.656070
Energy at 298.15K 
HF Energy-190.656070
Nuclear repulsion energy88.251236
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/6-31G*
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' 3172 3039 15.37 123.63 0.67 0.80
2 A' 3101 2970 29.35 157.52 0.12 0.22
3 A' 2254 2159 846.96 33.27 0.37 0.54
4 A' 1785 1710 9.67 1.00 0.71 0.83
5 A' 1510 1447 2.48 19.70 0.55 0.71
6 A' 1079 1034 12.77 4.14 0.20 0.33
7 A' 955 915 3.79 33.02 0.22 0.36
8 A' 478 458 14.30 4.04 0.61 0.76
9 A' 139 133 18.90 5.32 0.75 0.86
10 A" 1018 975 21.86 0.17 0.75 0.86
11 A" 689 660 15.39 2.81 0.75 0.86
12 A" 265 254 1.96 6.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8221.4 cm-1
Scaled (by 0.958) 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 B3LYPultrafine/6-31G*
ABC
5.87905 0.14321 0.13981

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.913 -1.595 0.000
C2 0.000 -0.633 0.000
C3 -0.304 0.629 0.000
O4 -0.784 1.705 0.000
H5 1.989 -1.401 0.000
H6 0.630 -2.649 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32662.53603.71141.09311.0910
C21.32661.29852.46632.13172.1121
C32.53601.29851.17813.06243.4088
O43.71142.46631.17814.16354.5781
H51.09312.13173.06244.16351.8451
H61.09102.11213.40884.57811.8451

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.054 C2 C1 H5 123.233
C2 C1 H6 121.466 C2 C3 O4 169.515
H5 C1 H6 115.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.346      
2 C 0.039      
3 C 0.327      
4 O -0.371      
5 H 0.177      
6 H 0.175      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.689 -1.837 0.000 2.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.547 -0.718 0.000
y -0.718 -22.325 0.000
z 0.000 0.000 -22.194
Traceless
 xyz
x 0.712 -0.718 0.000
y -0.718 -0.454 0.000
z 0.000 0.000 -0.258
Polar
3z2-r2-0.516
x2-y20.778
xy-0.718
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.408 -2.663 0.000
y -2.663 8.502 0.000
z 0.000 0.000 1.907


<r2> (average value of r2) Å2
<r2> 80.877
(<r2>)1/2 8.993