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All results from a given calculation for H2OH2CO (water formaldehyde dimer)

using model chemistry: MP2_cp/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2_cp/aug-cc-pVTZ
 hartrees
Energy at 0K-190.652609
Energy at 298.15K-190.645496
Nuclear repulsion energy 
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 MP2/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3916 3732 117.51      
2 A 3712 3537 213.49      
3 A 3091 2946 47.73      
4 A 2999 2858 53.99      
5 A 1741 1659 47.49      
6 A 1645 1567 86.40      
7 A 1540 1468 24.22      
8 A 1278 1218 7.85      
9 A 1208 1152 7.32      
10 A 520 496 73.54      
11 A 375 358 108.89      
12 A 189 180 32.25      
13 A 178 170 0.57      
14 A 112 107 43.37      
15 A 79 75 137.15      

Unscaled Zero Point Vibrational Energy (zpe) 11292.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 10760.6 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 MP2/aug-cc-pVTZ
ABC
1.28409 0.17161 0.15138

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.037 -0.432 -0.000
O2 1.791 0.176 -0.000
O3 -0.918 -0.686 -0.000
H4 2.566 -0.391 0.003
C5 -1.281 0.477 0.000
H6 -0.554 1.299 0.001
H7 -2.347 0.737 -0.000

Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H10.96901.97181.52972.48942.35133.5806
O20.96902.84340.96043.08642.60014.1762
O31.97182.84343.49711.21732.01812.0164
H41.52970.96043.49713.94343.54845.0412
C52.48943.08641.21733.94341.09771.0980
H62.35132.60012.01813.54841.09771.8793
H73.58064.17622.01645.04121.09801.8793

picture of water formaldehyde dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability