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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-190.448741
Energy at 298.15K 
HF Energy-190.448741
Nuclear repulsion energy88.283762
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 HSEh1PBE/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 3118 2965 29.25 192.96 0.11 0.20
2 A1 2371 2255 883.33 30.02 0.35 0.52
3 A1 1835 1745 24.89 0.67 0.51 0.67
4 A1 1502 1428 4.38 17.77 0.52 0.68
5 A1 947 901 6.53 39.61 0.28 0.44
6 B1 1018 969 25.48 0.12 0.75 0.86
7 B1 657 625 22.39 2.28 0.75 0.86
8 B1 236 224 0.02 4.71 0.75 0.86
9 B2 3187 3031 12.53 127.84 0.75 0.86
10 B2 1075 1022 1.03 0.35 0.75 0.86
11 B2 455 433 16.17 1.89 0.75 0.86
12 B2 70i 66i 15.44 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8164.9 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7764.8 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 HSEh1PBE/6-31G*
ABC
9.79301 0.13879 0.13685

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.874
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.720
O4 0.000 0.000 1.898
H5 0.000 0.924 -2.457
H6 0.000 -0.924 -2.457

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31632.59383.77241.09251.0925
C21.31631.27752.45602.11202.1120
C32.59381.27751.17853.30833.3083
O43.77242.45601.17854.45214.4521
H51.09252.11203.30834.45211.8483
H61.09252.11203.30834.45211.8483

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 122.235
C2 C1 H6 122.235 C2 C3 O4 180.000
H5 C1 H6 115.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.465      
2 C 0.276      
3 C 0.171      
4 O -0.391      
5 H 0.204      
6 H 0.204      


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 -2.708 2.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.164 0.000 0.000
y 0.000 -21.946 0.000
z 0.000 0.000 -21.315
Traceless
 xyz
x -0.534 0.000 0.000
y 0.000 -0.207 0.000
z 0.000 0.000 0.741
Polar
3z2-r21.481
x2-y2-0.218
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.860 0.000 0.000
y 0.000 2.726 0.000
z 0.000 0.000 10.118


<r2> (average value of r2) Å2
<r2> 82.277
(<r2>)1/2 9.071

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-190.449051
Energy at 298.15K 
HF Energy-190.449051
Nuclear repulsion energy88.420097
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 HSEh1PBE/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' 3200 3043 12.31 121.32 0.69 0.82
2 A' 3124 2971 28.16 160.42 0.12 0.21
3 A' 2300 2187 888.56 34.21 0.36 0.53
4 A' 1814 1725 11.30 0.99 0.68 0.81
5 A' 1506 1432 1.98 18.72 0.55 0.71
6 A' 1076 1023 11.18 4.02 0.17 0.29
7 A' 965 917 4.25 33.94 0.23 0.37
8 A' 484 461 15.66 3.84 0.60 0.75
9 A' 127 121 19.90 4.95 0.74 0.85
10 A" 1023 973 25.33 0.21 0.75 0.86
11 A" 691 657 17.91 2.74 0.75 0.86
12 A" 261 248 1.41 6.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8285.5 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7879.5 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 HSEh1PBE/6-31G*
ABC
6.21190 0.14313 0.13991

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.864 -1.625 0.000
C2 0.000 -0.622 0.000
C3 -0.290 0.639 0.000
O4 -0.740 1.724 0.000
H5 1.946 -1.478 0.000
H6 0.531 -2.664 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32292.54063.71251.09271.0908
C21.32291.29422.46012.12582.1090
C32.54061.29421.17443.07923.4029
O43.71252.46011.17444.17884.5677
H51.09272.12583.07924.17881.8465
H61.09082.10903.40294.56771.8465

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 152.215 C2 C1 H5 123.011
C2 C1 H6 121.504 C2 C3 O4 170.477
H5 C1 H6 115.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.395      
2 C 0.029      
3 C 0.337      
4 O -0.374      
5 H 0.203      
6 H 0.201      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.641 -1.930 0.000 2.533
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.508 -0.812 0.000
y -0.812 -22.003 0.000
z 0.000 0.000 -22.247
Traceless
 xyz
x 0.617 -0.812 0.000
y -0.812 -0.125 0.000
z 0.000 0.000 -0.492
Polar
3z2-r2-0.984
x2-y20.495
xy-0.812
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.230 -2.569 0.000
y -2.569 8.638 0.000
z 0.000 0.000 1.905


<r2> (average value of r2) Å2
<r2> 80.777
(<r2>)1/2 8.988