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All results from a given calculation for H2OCH3OCH3 (water dimethylether dimer)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-230.712211
Energy at 298.15K-230.720239
HF Energy-230.081037
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy134.219835
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 MP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3876 3655 105.82      
2 A 3706 3494 230.85      
3 A 3242 3057 10.73      
4 A 3225 3041 20.49      
5 A 3150 2971 13.65      
6 A 3143 2964 82.40      
7 A 3077 2901 45.41      
8 A 3069 2895 39.29      
9 A 1765 1665 73.47      
10 A 1578 1488 0.96      
11 A 1563 1474 11.90      
12 A 1558 1469 13.10      
13 A 1547 1459 0.07      
14 A 1541 1453 0.63      
15 A 1509 1423 4.87      
16 A 1301 1227 3.84      
17 A 1231 1161 45.92      
18 A 1226 1156 54.41      
19 A 1193 1125 0.03      
20 A 1145 1080 39.54      
21 A 960 906 46.33      
22 A 652 615 183.31      
23 A 429 404 5.20      
24 A 326 308 89.93      
25 A 264 249 26.33      
26 A 210 198 0.50      
27 A 171 162 18.41      
28 A 162 153 107.97      
29 A 89 84 11.40      
30 A 24 23 4.13      

Unscaled Zero Point Vibrational Energy (zpe) 23465.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 22128.0 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 MP2/6-31G*
ABC
0.35269 0.10860 0.08832

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.533 -0.367 0.077
O2 2.493 -0.230 0.138
O3 -0.426 -0.101 -0.214
C4 -0.675 1.283 0.034
C5 -1.534 -0.950 0.065
H6 2.815 -0.373 -0.762
H7 -1.394 1.438 0.847
H8 0.277 1.733 0.317
H9 -1.053 1.789 -0.862
H10 -1.216 -1.963 -0.175
H11 -1.827 -0.905 1.122
H12 -2.412 -0.696 -0.544

Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H10.97141.99872.75633.12261.53173.52382.45803.49533.18903.56044.0071
O20.97142.94343.51234.09180.96614.28892.96584.20164.10564.48224.9738
O31.99872.94341.42771.42363.29822.10532.03472.09402.02282.09662.0988
C42.75633.51231.42772.39263.94361.09621.09041.09663.29702.70142.6956
C53.12264.09181.42362.39264.46462.51693.24682.93151.08861.09771.0978
H61.53170.96613.29823.94364.46464.85603.46934.43224.37275.03815.2411
H73.52384.28892.10531.09622.51694.85601.77751.77763.55592.39892.7434
H82.45802.96582.03471.09043.24683.46931.77751.77854.01613.46913.7243
H93.49534.20162.09401.09662.93154.43221.77761.77853.81793.43422.8501
H103.18904.10562.02283.29701.08864.37273.55594.01613.81791.78191.7808
H113.56044.48222.09662.70141.09775.03812.39893.46913.43421.78191.7777
H124.00714.97382.09882.69561.09785.24112.74343.72432.85011.78081.7777

picture of water dimethylether dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 H6 104.476 H1 O3 C4 105.907
H1 O3 C5 130.942 O2 H1 O3 163.599
O3 C4 H7 112.387 O3 C4 H8 107.040
O3 C4 H9 111.430 O3 C5 H10 106.491
O3 C5 H11 111.868 O3 C5 H12 112.040
C4 O3 C5 114.091 H7 C4 H8 108.762
H7 C4 H9 108.317 H8 C4 H9 108.819
H10 C5 H11 109.181 H10 C5 H12 109.068
H11 C5 H12 108.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability