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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-190.500287
Energy at 298.15K 
HF Energy-190.500287
Nuclear repulsion energy88.669782
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/6-311G**
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 3087 2965 30.23 210.05 0.13 0.23
2 A1 2361 2267 955.39 32.39 0.38 0.55
3 A1 1822 1750 30.31 0.41 0.74 0.85
4 A1 1474 1415 2.10 15.51 0.56 0.72
5 A1 940 902 6.61 40.72 0.26 0.42
6 B1 1022 981 24.04 0.60 0.75 0.86
7 B1 665 639 27.85 1.27 0.75 0.86
8 B1 222 213 0.80 3.79 0.75 0.86
9 B2 3158 3033 9.97 138.26 0.75 0.86
10 B2 1062 1020 1.47 0.17 0.75 0.86
11 B2 483 464 16.09 2.35 0.75 0.86
12 B2 103i 99i 18.93 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8095.7 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 7775.2 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/6-311G**
ABC
9.78101 0.14000 0.13802

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.867
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.719
O4 0.000 0.000 1.889
H5 0.000 0.925 -2.446
H6 0.000 -0.925 -2.446

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31322.58623.75601.09091.0909
C21.31321.27302.44292.10582.1058
C32.58621.27301.16993.29723.2972
O43.75602.44291.16994.43234.4323
H51.09092.10583.29724.43231.8494
H61.09092.10583.29724.43231.8494

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 122.042
C2 C1 H6 122.042 C2 C3 O4 180.000
H5 C1 H6 115.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.145      
2 C -0.121      
3 C 0.184      
4 O -0.230      
5 H 0.156      
6 H 0.156      


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 -2.688 2.688
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.568 0.000 0.000
y 0.000 -22.346 0.000
z 0.000 0.000 -21.390
Traceless
 xyz
x -0.700 0.000 0.000
y 0.000 -0.367 0.000
z 0.000 0.000 1.067
Polar
3z2-r22.134
x2-y2-0.222
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.256 0.000 0.000
y 0.000 2.917 0.000
z 0.000 0.000 10.329


<r2> (average value of r2) Å2
<r2> 81.883
(<r2>)1/2 9.049

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-190.500646
Energy at 298.15K 
HF Energy-190.500646
Nuclear repulsion energy88.816435
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/6-311G**
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' 3169 3044 9.49 128.99 0.71 0.83
2 A' 3092 2970 29.45 178.41 0.13 0.24
3 A' 2304 2212 968.51 36.04 0.40 0.57
4 A' 1805 1733 14.59 1.29 0.53 0.69
5 A' 1478 1420 1.00 15.84 0.58 0.73
6 A' 1065 1023 10.55 4.06 0.11 0.20
7 A' 955 917 4.57 35.64 0.22 0.36
8 A' 507 487 15.78 4.61 0.58 0.74
9 A' 124 119 21.64 5.52 0.72 0.84
10 A" 1026 985 24.30 0.76 0.75 0.86
11 A" 699 672 22.23 1.93 0.75 0.86
12 A" 258 248 0.42 4.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8240.8 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 7914.4 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/6-311G**
ABC
6.47046 0.14394 0.14081

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.823 -1.642 0.000
C2 0.000 -0.612 0.000
C3 -0.285 0.643 0.000
O4 -0.699 1.733 0.000
H5 1.908 -1.527 0.000
H6 0.454 -2.667 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31842.53923.70201.09121.0893
C21.31841.28672.44672.11632.1042
C32.53921.28671.16593.08533.3909
O43.70202.44671.16594.17414.5479
H51.09122.11633.08534.17411.8478
H61.08932.10423.39094.54791.8478

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 154.171 C2 C1 H5 122.593
C2 C1 H6 121.542 C2 C3 O4 172.028
H5 C1 H6 115.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.175      
2 C -0.191      
3 C 0.286      
4 O -0.225      
5 H 0.151      
6 H 0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.597 -1.950 0.000 2.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.898 -0.904 0.000
y -0.904 -22.140 0.000
z 0.000 0.000 -22.636
Traceless
 xyz
x 0.491 -0.904 0.000
y -0.904 0.127 0.000
z 0.000 0.000 -0.617
Polar
3z2-r2-1.235
x2-y20.243
xy-0.904
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.360 -2.497 0.000
y -2.497 8.967 0.000
z 0.000 0.000 2.296


<r2> (average value of r2) Å2
<r2> 80.552
(<r2>)1/2 8.975