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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HSEh1PBE/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 HSEh1PBE/Def2TZVPP
 hartrees
Energy at 0K-190.526770
Energy at 298.15K 
HF Energy-190.526770
Nuclear repulsion energy88.754862
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/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 3089 3089 28.50 218.09 0.11 0.20
2 A1 2341 2341 987.39 40.92 0.46 0.63
3 A1 1816 1816 33.25 1.11 0.60 0.75
4 A1 1478 1478 1.88 13.17 0.54 0.70
5 A1 939 939 5.72 46.17 0.21 0.34
6 B1 1027 1027 24.26 1.10 0.75 0.86
7 B1 658 658 23.38 0.62 0.75 0.86
8 B1 222 222 0.55 2.61 0.75 0.86
9 B2 3160 3160 6.10 129.02 0.75 0.86
10 B2 1064 1064 2.04 0.20 0.75 0.86
11 B2 471 471 10.83 2.72 0.75 0.86
12 B2 105i 105i 16.48 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8079.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8079.3 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/Def2TZVPP
ABC
9.81296 0.14024 0.13826

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.866
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.887
H5 0.000 0.923 -2.443
H6 0.000 -0.923 -2.443

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31152.58423.75271.08901.0890
C21.31151.27282.44122.10262.1026
C32.58421.27281.16853.29393.2939
O43.75272.44121.16854.42764.4276
H51.08902.10263.29394.42761.8464
H61.08902.10263.29394.42761.8464

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 122.032
C2 C1 H6 122.032 C2 C3 O4 180.000
H5 C1 H6 115.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.061      
2 C -0.271      
3 C 0.262      
4 O -0.183      
5 H 0.126      
6 H 0.126      


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 -2.733 2.733
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.717 0.000 0.000
y 0.000 -22.480 0.000
z 0.000 0.000 -21.697
Traceless
 xyz
x -0.629 0.000 0.000
y 0.000 -0.274 0.000
z 0.000 0.000 0.902
Polar
3z2-r21.804
x2-y2-0.237
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.098 0.000 0.000
y 0.000 3.626 0.000
z 0.000 0.000 10.877


<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/Def2TZVPP
 hartrees
Energy at 0K-190.527252
Energy at 298.15K 
HF Energy-190.527252
Nuclear repulsion energy88.948004
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/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' 3172 3172 6.04 119.79 0.71 0.83
2 A' 3095 3095 27.94 181.73 0.12 0.21
3 A' 2274 2274 1003.04 45.28 0.47 0.64
4 A' 1796 1796 12.74 2.84 0.33 0.50
5 A' 1481 1481 0.85 13.96 0.53 0.69
6 A' 1071 1071 14.89 4.47 0.08 0.14
7 A' 957 957 3.54 40.07 0.16 0.27
8 A' 506 506 12.84 4.70 0.65 0.79
9 A' 136 136 22.22 5.59 0.75 0.85
10 A" 1034 1034 23.88 1.38 0.75 0.86
11 A" 699 699 17.36 0.90 0.75 0.86
12 A" 262 262 0.77 3.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8240.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8240.3 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/Def2TZVPP
ABC
6.09633 0.14505 0.14167

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.880 -1.603 0.000
C2 0.000 -0.623 0.000
C3 -0.303 0.630 0.000
O4 -0.748 1.706 0.000
H5 1.954 -1.427 0.000
H6 0.570 -2.645 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31722.52723.68731.08911.0874
C21.31721.28902.44542.11362.1015
C32.52721.28901.16373.05453.3899
O43.68732.44541.16374.13744.5461
H51.08912.11363.05454.13741.8443
H61.08742.10153.38994.54611.8443

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 151.702 C2 C1 H5 122.604
C2 C1 H6 121.545 C2 C3 O4 171.118
H5 C1 H6 115.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.107      
2 C -0.211      
3 C 0.246      
4 O -0.172      
5 H 0.118      
6 H 0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.675 -1.873 0.000 2.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.016 -0.875 0.000
y -0.875 -22.470 0.000
z 0.000 0.000 -22.805
Traceless
 xyz
x 0.621 -0.875 0.000
y -0.875 -0.060 0.000
z 0.000 0.000 -0.561
Polar
3z2-r2-1.122
x2-y20.454
xy-0.875
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.214 -2.540 0.000
y -2.540 9.328 0.000
z 0.000 0.000 3.185


<r2> (average value of r2) Å2
<r2> 80.259
(<r2>)1/2 8.959