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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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 PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-190.506916
Energy at 298.15K 
HF Energy-190.506916
Nuclear repulsion energy87.950822
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 PBEPBEultrafine/cc-pVTZ
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 2989 2968 35.26 246.61 0.12 0.21
2 A1 2263 2247 740.02 26.38 0.42 0.59
3 A1 1743 1731 24.95 2.64 0.53 0.69
4 A1 1432 1422 2.69 16.77 0.51 0.68
5 A1 906 900 6.19 40.22 0.24 0.38
6 B1 974 967 23.62 0.25 0.75 0.86
7 B1 622 618 15.54 0.44 0.75 0.86
8 B1 216 215 0.34 3.13 0.75 0.86
9 B2 3049 3028 11.45 155.18 0.75 0.86
10 B2 1029 1022 1.22 0.31 0.75 0.86
11 B2 429 426 6.72 2.24 0.75 0.86
12 B2 148i 147i 14.47 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7752.5 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 7699.0 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 PBEPBEultrafine/cc-pVTZ
ABC
9.69087 0.13782 0.13589

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.880
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.721
O4 0.000 0.000 1.906
H5 0.000 0.929 -2.465
H6 0.000 -0.929 -2.465

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32122.60133.78601.09781.0978
C21.32121.28012.46482.12042.1204
C32.60131.28011.18473.31893.3189
O43.78602.46481.18474.46854.4685
H51.09782.12043.31894.46851.8580
H61.09782.12043.31894.46851.8580

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 122.194
C2 C1 H6 122.194 C2 C3 O4 180.000
H5 C1 H6 115.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.229      
2 C -0.135      
3 C 0.262      
4 O -0.164      
5 H 0.133      
6 H 0.133      


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 -2.563 2.563
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.691 0.000 0.000
y 0.000 -22.549 0.000
z 0.000 0.000 -21.597
Traceless
 xyz
x -0.618 0.000 0.000
y 0.000 -0.405 0.000
z 0.000 0.000 1.023
Polar
3z2-r22.046
x2-y2-0.142
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.916 0.000 0.000
y 0.000 3.579 0.000
z 0.000 0.000 10.949


<r2> (average value of r2) Å2
<r2> 83.057
(<r2>)1/2 9.114

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-190.508087
Energy at 298.15K 
HF Energy-190.508087
Nuclear repulsion energy88.182044
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 PBEPBEultrafine/cc-pVTZ
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' 3074 3053 9.16 133.31 0.69 0.82
2 A' 3002 2982 31.80 195.15 0.13 0.23
3 A' 2174 2159 728.66 34.02 0.44 0.61
4 A' 1713 1701 8.43 1.52 0.67 0.80
5 A' 1433 1423 0.89 16.06 0.54 0.71
6 A' 1038 1031 13.37 4.19 0.11 0.19
7 A' 928 922 3.71 33.02 0.17 0.29
8 A' 482 478 8.99 4.63 0.71 0.83
9 A' 168 167 18.14 6.21 0.74 0.85
10 A" 981 974 23.50 0.43 0.75 0.86
11 A" 681 676 10.34 0.81 0.75 0.86
12 A" 263 261 1.21 3.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7968.5 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 7913.5 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 PBEPBEultrafine/cc-pVTZ
ABC
5.38509 0.14402 0.14027

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.978 -1.549 0.000
C2 0.000 -0.648 0.000
C3 -0.329 0.612 0.000
O4 -0.837 1.676 0.000
H5 2.041 -1.277 0.000
H6 0.761 -2.623 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32982.52563.70071.09731.0953
C21.32981.30222.47002.13552.1168
C32.52561.30221.17903.03053.4139
O43.70072.47001.17904.12334.5865
H51.09732.13553.03054.12331.8568
H61.09532.11683.41394.58651.8568

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 147.310 C2 C1 H5 122.965
C2 C1 H6 121.292 C2 C3 O4 169.108
H5 C1 H6 115.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.186      
2 C -0.131      
3 C 0.189      
4 O -0.133      
5 H 0.131      
6 H 0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.706 -1.575 0.000 2.322
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.948 -0.960 0.000
y -0.960 -22.545 0.000
z 0.000 0.000 -22.802
Traceless
 xyz
x 0.725 -0.960 0.000
y -0.960 -0.170 0.000
z 0.000 0.000 -0.555
Polar
3z2-r2-1.110
x2-y20.596
xy-0.960
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.506 -2.700 0.000
y -2.700 9.004 0.000
z 0.000 0.000 2.961


<r2> (average value of r2) Å2
<r2> 80.893
(<r2>)1/2 8.994