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All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYP_cp_opt/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B3LYP_cp_opt/6-31G*
 hartrees
Energy at 0K-266.171450
Energy at 298.15K-266.175296
Nuclear repulsion energy70.022199
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 B3LYP_cp_opt/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
18 A 3822 3670 62.23      
17 A 3668 3523 69.52      
16 A 3664 3518 132.97      
15 A 3120 2996 22.32      
14 A 1831 1758 321.26      
13 A 1736 1667 110.14      
12 A 1423 1367 5.39      
11 A 1338 1285 12.37      
10 A 1163 1117 233.80      
9 A 1068 1026 1.59      
8 A 716 688 166.48      
7 A 636 611 52.37      
6 A 507 486 177.94      
5 A 339 325 150.24      
4 A 165 159 4.92      
3 A 85 81 129.76      
2 A 69 67 2.85      
1 A 47 45 15.41      

Unscaled Zero Point Vibrational Energy (zpe) 12698.2 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12194.1 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 B3LYP_cp_opt/6-31G*
ABC
0.89298 0.08743 0.07978

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP_cp_opt/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.769 0.350 -0.046
O2 -2.486 -0.310 -0.056
O3 0.184 0.881 -0.005
H4 -3.228 0.142 0.370
C5 0.724 -0.203 0.024
O6 2.050 -0.395 -0.000
H7 0.198 -1.165 0.074
H8 2.466 0.488 -0.047

Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H10.97422.02451.53112.55423.89152.48574.2375
O20.97422.92370.96783.21214.53692.81965.0157
O32.02452.92373.51111.21062.26032.04712.3158
H41.53110.96783.51113.98155.31813.67865.7197
C52.55423.21211.21063.98151.34061.09761.8759
O63.89154.53692.26035.31811.34062.00720.9776
H72.48572.81962.04713.67861.09762.00722.8094
H84.23755.01572.31585.71971.87590.97762.8094

picture of Water formic acid dimer 2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 H4 104.071 H1 O3 C5 101.295
O2 H1 O3 152.553 O3 C5 O6 124.674
O3 C5 H7 124.905 C5 O6 H8 106.992
O6 C5 H7 110.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP_cp_opt/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.000      
2 O 0.000      
3 O -0.412      
4 H 0.000      
5 C 0.365      
6 O -0.515      
7 H 0.151      
8 H 0.411      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.747 1.061 0.764 2.182
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.831 -0.925 -2.868
y -0.925 -24.494 0.035
z -2.868 0.035 -23.424
Traceless
 xyz
x 5.128 -0.925 -2.868
y -0.925 -3.367 0.035
z -2.868 0.035 -1.761
Polar
3z2-r2-3.522
x2-y25.663
xy-0.925
xz-2.868
yz0.035


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.999 -0.130 0.016
y -0.130 2.936 0.011
z 0.016 0.011 1.313


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000