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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYPultrafine/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-190.739200
Energy at 298.15K 
HF Energy-190.739200
Nuclear repulsion energy88.620940
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/Def2TZVPP
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 3071 3071 30.42 223.75 0.12 0.21
2 A1 2308 2308 962.15 39.42 0.46 0.63
3 A1 1790 1790 36.29 1.36 0.72 0.84
4 A1 1487 1487 3.29 13.84 0.52 0.69
5 A1 929 929 6.24 46.19 0.21 0.35
6 B1 1025 1025 23.53 1.09 0.75 0.86
7 B1 651 651 22.86 0.61 0.75 0.86
8 B1 223 223 0.47 2.65 0.75 0.86
9 B2 3136 3136 8.02 134.20 0.75 0.86
10 B2 1071 1071 2.21 0.24 0.75 0.86
11 B2 460 460 10.37 2.77 0.75 0.86
12 B2 116i 116i 16.33 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8017.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8017.9 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/Def2TZVPP
ABC
9.85143 0.13982 0.13786

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.868
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.718
O4 0.000 0.000 1.891
H5 0.000 0.921 -2.447
H6 0.000 -0.921 -2.447

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31352.58633.75891.08801.0880
C21.31351.27282.44532.10452.1045
C32.58631.27281.17253.29633.2963
O43.75892.44531.17254.43434.4343
H51.08802.10453.29634.43431.8428
H61.08802.10453.29634.43431.8428

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 122.128
C2 C1 H6 122.128 C2 C3 O4 180.000
H5 C1 H6 115.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.138      
2 C -0.259      
3 C 0.294      
4 O -0.174      
5 H 0.139      
6 H 0.139      


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 -2.769 2.769
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.813 0.000 0.000
y 0.000 -22.642 0.000
z 0.000 0.000 -22.128
Traceless
 xyz
x -0.428 0.000 0.000
y 0.000 -0.171 0.000
z 0.000 0.000 0.600
Polar
3z2-r21.199
x2-y2-0.171
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.113 0.000 0.000
y 0.000 3.647 0.000
z 0.000 0.000 10.986


<r2> (average value of r2) Å2
<r2> 82.220
(<r2>)1/2 9.068

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/Def2TZVPP
 hartrees
Energy at 0K-190.739841
Energy at 298.15K 
HF Energy-190.739841
Nuclear repulsion energy88.826568
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/Def2TZVPP
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' 3150 3150 7.70 123.71 0.70 0.82
2 A' 3078 3078 29.63 183.06 0.12 0.22
3 A' 2233 2233 978.30 44.54 0.47 0.64
4 A' 1769 1769 12.39 2.67 0.39 0.56
5 A' 1490 1490 1.27 14.88 0.52 0.68
6 A' 1078 1078 16.13 4.18 0.10 0.18
7 A' 949 949 3.34 39.88 0.15 0.27
8 A' 499 499 12.74 4.99 0.66 0.79
9 A' 147 147 22.03 5.89 0.75 0.86
10 A" 1033 1033 23.24 1.41 0.75 0.86
11 A" 697 697 16.29 0.92 0.75 0.86
12 A" 266 266 1.06 3.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8193.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8193.9 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/Def2TZVPP
ABC
5.89316 0.14504 0.14156

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.911 -1.585 0.000
C2 0.000 -0.629 0.000
C3 -0.312 0.624 0.000
O4 -0.776 1.695 0.000
H5 1.980 -1.379 0.000
H6 0.633 -2.635 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32002.52433.68751.08811.0862
C21.32001.29132.45002.11682.1029
C32.52431.29131.16703.04353.3927
O43.68752.45001.16704.12794.5527
H51.08812.11683.04354.12791.8408
H61.08622.10293.39274.55271.8408

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.341 C2 C1 H5 122.764
C2 C1 H6 121.540 C2 C3 O4 170.567
H5 C1 H6 115.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.167      
2 C -0.182      
3 C 0.246      
4 O -0.163      
5 H 0.129      
6 H 0.137      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.730 -1.836 0.000 2.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.195 -0.803 0.000
y -0.803 -22.898 0.000
z 0.000 0.000 -22.910
Traceless
 xyz
x 0.709 -0.803 0.000
y -0.803 -0.346 0.000
z 0.000 0.000 -0.363
Polar
3z2-r2-0.726
x2-y20.703
xy-0.803
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.363 -2.614 0.000
y -2.614 9.308 0.000
z 0.000 0.000 3.208


<r2> (average value of r2) Å2
<r2> 80.447
(<r2>)1/2 8.969