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

using model chemistry: MP2_cp/3-21G

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/3-21G
 hartrees
Energy at 0K-189.149597
Energy at 298.15K-189.143395
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 MP2/3-21G
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 3640 3475 38.09      
2 A 3485 3327 64.85      
3 A 3161 3017 37.11      
4 A 3038 2900 60.09      
5 A 1758 1678 54.83      
6 A 1657 1581 5.05      
7 A 1510 1441 20.06      
8 A 1295 1236 1.29      
9 A 1249 1193 8.81      
10 A 706 674 352.93      
11 A 414 395 52.55      
12 A 332 317 83.21      
13 A 251 240 180.84      
14 A 243 232 14.46      
15 A 231 220 10.03      

Unscaled Zero Point Vibrational Energy (zpe) 11484.0 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 10961.4 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 MP2/3-21G
ABC
1.12367 0.18907 0.16433

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.986 -0.561 -0.135
O2 1.727 0.097 -0.099
O3 -0.951 -0.706 0.007
H4 2.129 -0.002 0.799
C5 -1.145 0.538 0.009
H6 -0.305 1.233 -0.024
H7 -2.154 0.966 0.042

Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H10.99241.94721.57872.40262.21363.4962
O20.99242.79780.98852.90822.32963.9798
O31.94722.79783.25721.25932.04382.0600
H41.57870.98853.25723.41132.85104.4559
C52.40262.90821.25933.41131.09061.0961
H62.21362.32962.04382.85101.09061.8692
H73.49623.97982.06004.45591.09611.8692

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