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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/aug-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 B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-190.604719
Energy at 298.15K 
HF Energy-190.352199
Nuclear repulsion energy88.530938
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 B2PLYP=FULLultrafine/aug-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 3099 2973 31.05 232.09 0.11 0.19
2 A1 2297 2203 907.40 50.22 0.51 0.68
3 A1 1774 1702 34.27 4.57 0.75 0.86
4 A1 1498 1437 3.59 11.37 0.54 0.70
5 A1 921 884 5.39 54.68 0.15 0.27
6 B1 1032 990 22.72 1.75 0.75 0.86
7 B1 646 619 17.39 0.12 0.75 0.86
8 B1 220 211 0.46 1.64 0.75 0.86
9 B2 3162 3033 5.95 138.22 0.75 0.86
10 B2 1080 1035 2.49 0.00 0.75 0.86
11 B2 455 437 7.04 2.51 0.75 0.86
12 B2 149i 143i 15.06 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8017.9 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 7690.0 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
9.87976 0.13952 0.13758

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.871
C2 0.000 0.000 -0.556
C3 0.000 0.000 0.717
O4 0.000 0.000 1.893
H5 0.000 0.920 -2.446
H6 0.000 -0.920 -2.446

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31492.58773.76381.08521.0852
C21.31491.27282.44892.10252.1025
C32.58771.27281.17613.29433.2943
O43.76382.44891.17614.43584.4358
H51.08522.10253.29434.43581.8401
H61.08522.10253.29434.43581.8401

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 122.027
C2 C1 H6 122.027 C2 C3 O4 180.000
H5 C1 H6 115.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.076      
2 C 1.085      
3 C -0.161      
4 O -0.451      
5 H 0.301      
6 H 0.301      


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 -2.779 2.779
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.978 0.000 0.000
y 0.000 -22.783 0.000
z 0.000 0.000 -22.212
Traceless
 xyz
x -0.480 0.000 0.000
y 0.000 -0.188 0.000
z 0.000 0.000 0.668
Polar
3z2-r21.337
x2-y2-0.195
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.812 0.000 0.000
y 0.000 4.286 0.000
z 0.000 0.000 11.388


<r2> (average value of r2) Å2
<r2> 82.409
(<r2>)1/2 9.078

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-190.605975
Energy at 298.15K 
HF Energy-190.352274
Nuclear repulsion energy88.772588
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 B2PLYP=FULLultrafine/aug-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' 3183 3053 5.51 116.78 0.68 0.81
2 A' 3110 2982 28.75 182.66 0.11 0.20
3 A' 2201 2111 914.72 60.07 0.52 0.68
4 A' 1746 1674 8.95 3.90 0.39 0.56
5 A' 1498 1437 1.45 11.77 0.58 0.73
6 A' 1083 1038 21.03 2.97 0.03 0.07
7 A' 945 906 2.63 47.46 0.11 0.20
8 A' 507 486 12.09 4.34 0.75 0.85
9 A' 167 161 22.81 5.19 0.72 0.84
10 A" 1038 995 22.62 1.89 0.75 0.86
11 A" 703 675 11.06 0.22 0.75 0.86
12 A" 278 266 1.56 2.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8228.8 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 7892.3 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
5.26973 0.14624 0.14229

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.998 -1.521 0.000
C2 0.000 -0.651 0.000
C3 -0.341 0.600 0.000
O4 -0.849 1.654 0.000
H5 2.040 -1.218 0.000
H6 0.813 -2.588 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32382.50833.67271.08511.0830
C21.32381.29682.45622.11732.1004
C32.50831.29681.16962.99603.3902
O43.67272.45621.16964.07344.5554
H51.08512.11732.99604.07341.8392
H61.08302.10043.39024.55541.8392

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.338 C2 C1 H5 122.721
C2 C1 H6 121.224 C2 C3 O4 169.546
H5 C1 H6 116.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.781      
2 C 0.598      
3 C -0.137      
4 O -0.371      
5 H 0.382      
6 H 0.309      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.847 -1.631 0.000 2.464
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.205 -0.905 -0.004
y -0.905 -23.087 0.010
z -0.004 0.010 -23.128
Traceless
 xyz
x 0.903 -0.905 -0.004
y -0.905 -0.420 0.010
z -0.004 0.010 -0.483
Polar
3z2-r2-0.965
x2-y20.882
xy-0.905
xz-0.004
yz0.010


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.083 -2.655 0.000
y -2.655 9.446 -0.002
z 0.000 -0.002 3.880


<r2> (average value of r2) Å2
<r2> 80.146
(<r2>)1/2 8.952