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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

MP2=FULL/cc-pVTZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3182 3021   68 A1   2953 from fit
2 A1 3104 2947   75 A1   2872  
3 A1 3036 2883   21 A1   2862  
4 A1 1563 1484   -8 A1   1492  
5 A1 1529 1452   -2 A1   1454  
6 A1 1470 1395   -24 A1   1419  
7 A1 1412 1341   -30 A1   1371  
8 A1 1199 1138   -6 A1   1144  
9 A1 1093 1038   -40 A1   1078  
10 A1 874 830   -18 A1   848  
11 A1 446 424   -19 A1   443  
12 A1 195 185   -55 A1   240  
13 A2 3187 3025   45 A2   2980  
14 A2 3060 2905   -30 A2   2935  
15 A2 1512 1436   -17 A2   1453  
16 A2 1318 1251   -25 A2   1276  
17 A2 1187 1127   -8 A2   1135  
18 A2 825 783   -11 A2   794  
19 A2 270 257   27 A2   230  
20 A2 101 96   -41 A2   137  
21 B1 3187 3025   44 B1   2981 B1 and B2 switched
22 B1 3055 2900   -36 B1   2936  
23 B1 1513 1436   -17 B1   1453  
24 B1 1321 1254   -24 B1   1278  
25 B1 1220 1158   -12 B1   1170  
26 B1 840 798   -25 B1   823  
27 B1 278 264   19 B1   245  
28 B1 113 107   -19 B1   126  
29 B2 3182 3021   68 B2   2953 B1 and B2 switched
30 B2 3104 2947   75 B2   2872  
31 B2 3029 2876   16 B2   2860  
32 B2 1545 1467   -14 B2   1481  
33 B2 1526 1449   -5 B2   1454  
34 B2 1427 1355   -26 B2   1381  
35 B2 1393 1323   -31 B2   1354  
36 B2 1194 1134   4 B2   1130  
37 B2 1122 1065   18 B2   1047  
38 B2 968 919   -4 B2   923  
39 B2 436 414   -27 B2   441  
The calculated vibrational frequencies were scaled by 0.9494

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.