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

using model chemistry: PBEPBEultrafine_cp/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at PBEPBEultrafine_cp/6-31+G**
 hartrees
Energy at 0K-231.193991
Energy at 298.15K-231.185235
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 PBEPBEultrafine/6-31+G**
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 3793 3750 77.53      
2 A 3489 3450 560.21      
3 A 3085 3049 14.99      
4 A 3084 3049 15.56      
5 A 2995 2961 0.03      
6 A 2988 2954 99.93      
7 A 2935 2901 70.86      
8 A 2927 2893 55.37      
9 A 1597 1579 41.19      
10 A 1465 1449 5.36      
11 A 1447 1431 15.16      
12 A 1445 1428 19.79      
13 A 1437 1420 0.69      
14 A 1434 1418 0.10      
15 A 1411 1395 0.71      
16 A 1225 1212 5.01      
17 A 1155 1141 3.69      
18 A 1146 1133 79.93      
19 A 1123 1110 0.03      
20 A 1083 1071 48.93      
21 A 909 898 52.05      
22 A 687 679 67.14      
23 A 407 402 18.75      
24 A 371 367 92.72      
25 A 259 256 28.16      
26 A 202 200 0.24      
27 A 173 171 2.70      
28 A 121 119 123.73      
29 A 57 56 13.23      
30 A 52 52 16.06      

Unscaled Zero Point Vibrational Energy (zpe) 22250.1 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 21996.5 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 PBEPBEultrafine/6-31+G**
ABC
0.30458 0.11734 0.09126

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31+G** An error occurred on the server when processing the URL. Please contact the system administrator.

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