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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: BLYP/daug-cc-pVDZ

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 BLYP/daug-cc-pVDZ
 hartrees
Energy at 0K-190.639465
Energy at 298.15K 
HF Energy-190.639465
Nuclear repulsion energy87.258219
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 BLYP/daug-cc-pVDZ
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 2983 2983 40.08 279.77 0.11 0.20
2 A1 2232 2232 785.04 36.08 0.57 0.72
3 A1 1711 1711 37.56 4.81 0.75 0.86
4 A1 1430 1430 4.66 13.80 0.51 0.68
5 A1 893 893 7.74 51.14 0.15 0.27
6 B1 999 999 23.20 0.89 0.75 0.86
7 B1 584 584 13.58 0.07 0.75 0.86
8 B1 199 199 0.49 1.98 0.75 0.86
9 B2 3050 3050 12.26 185.49 0.75 0.86
10 B2 1022 1022 1.71 0.05 0.75 0.86
11 B2 391 391 3.20 2.38 0.75 0.86
12 B2 216i 216i 14.54 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7639.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7639.3 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 BLYP/daug-cc-pVDZ
ABC
9.60631 0.13561 0.13372

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.896
C2 0.000 0.000 -0.563
C3 0.000 0.000 0.726
O4 0.000 0.000 1.921
H5 0.000 0.933 -2.485
H6 0.000 -0.933 -2.485

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33322.62263.81741.10321.1032
C21.33321.28942.48412.13632.1363
C32.62261.28941.19473.34403.3440
O43.81742.48411.19474.50364.5036
H51.10322.13633.34404.50361.8661
H61.10322.13633.34404.50361.8661

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 122.241
C2 C1 H6 122.241 C2 C3 O4 180.000
H5 C1 H6 115.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.161      
2 C -0.136      
3 C 1.130      
4 O -0.534      
5 H -0.811      
6 H -0.811      


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 -2.782 2.782
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.030 0.000 0.000
y 0.000 -22.992 0.000
z 0.000 0.000 -22.578
Traceless
 xyz
x -0.245 0.000 0.000
y 0.000 -0.188 0.000
z 0.000 0.000 0.433
Polar
3z2-r20.866
x2-y2-0.038
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.974 0.000 0.000
y 0.000 4.551 0.000
z 0.000 0.000 11.931


<r2> (average value of r2) Å2
<r2> 84.539
(<r2>)1/2 9.195

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/daug-cc-pVDZ
 hartrees
Energy at 0K-190.641907
Energy at 298.15K 
HF Energy-190.641907
Nuclear repulsion energy87.537541
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 BLYP/daug-cc-pVDZ
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' 3086 3086 8.88 138.82 0.70 0.83
2 A' 3004 3004 33.66 210.96 0.12 0.21
3 A' 2106 2106 769.58 48.25 0.53 0.69
4 A' 1674 1674 8.43 4.19 0.30 0.46
5 A' 1432 1432 1.35 13.58 0.56 0.72
6 A' 1039 1039 18.67 3.33 0.05 0.09
7 A' 918 918 3.26 40.60 0.10 0.18
8 A' 477 477 8.87 5.02 0.71 0.83
9 A' 192 192 19.14 6.59 0.67 0.80
10 A" 1008 1008 23.62 1.13 0.75 0.86
11 A" 678 678 7.25 0.19 0.75 0.86
12 A" 269 269 1.64 2.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7941.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7941.3 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 BLYP/daug-cc-pVDZ
ABC
4.71836 0.14351 0.13927

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.073 -1.487 0.000
C2 0.000 -0.676 0.000
C3 -0.354 0.595 0.000
O4 -0.923 1.637 0.000
H5 2.111 -1.114 0.000
H6 0.957 -2.580 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34452.52403.70711.10241.1000
C21.34451.32002.49102.15572.1310
C32.52401.32001.18722.99963.4357
O43.70712.49101.18724.09564.6178
H51.10242.15572.99964.09561.8656
H61.10002.13103.43574.61781.8656

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 142.608 C2 C1 H5 123.213
C2 C1 H6 121.001 C2 C3 O4 166.929
H5 C1 H6 115.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.696      
2 C -0.485      
3 C 1.059      
4 O -0.488      
5 H -0.865      
6 H -0.915      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.918 -1.508 0.000 2.439
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.408 -0.844 0.000
y -0.844 -23.527 0.000
z 0.000 0.000 -23.215
Traceless
 xyz
x 0.963 -0.844 0.000
y -0.844 -0.716 0.000
z 0.000 0.000 -0.248
Polar
3z2-r2-0.495
x2-y21.119
xy-0.844
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.644 -2.793 0.000
y -2.793 9.556 0.000
z 0.000 0.000 4.051


<r2> (average value of r2) Å2
<r2> 81.720
(<r2>)1/2 9.040