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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

PBEPBE/Def2TZVPP

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 3053 3016   63 A1   2953 from fit
2 A1 2979 2943   71 A1   2872  
3 A1 2885 2850   -12 A1   2862  
4 A1 1479 1462   -30 A1   1492  
5 A1 1450 1432   -22 A1   1454  
6 A1 1392 1376   -43 A1   1419  
7 A1 1351 1335   -36 A1   1371  
8 A1 1140 1126   -18 A1   1144  
9 A1 1033 1020   -58 A1   1078  
10 A1 829 819   -29 A1   848  
11 A1 428 423   -20 A1   443  
12 A1 188 185   -55 A1   240  
13 A2 3055 3018   38 A2   2980  
14 A2 2903 2868   -67 A2   2935  
15 A2 1431 1414   -39 A2   1453  
16 A2 1248 1232   -44 A2   1276  
17 A2 1126 1112   -23 A2   1135  
18 A2 792 782   -12 A2   794  
19 A2 238 235   5 A2   230  
20 A2 109 108   -29 A2   137  
21 B1 3055 3018   37 B1   2981 B1 and B2 switched
22 B1 2898 2863   -73 B1   2936  
23 B1 1431 1414   -39 B1   1453  
24 B1 1251 1236   -42 B1   1278  
25 B1 1155 1142   -28 B1   1170  
26 B1 802 792   -31 B1   823  
27 B1 241 238   -7 B1   245  
28 B1 104 103   -23 B1   126  
29 B2 3053 3016   63 B2   2953 B1 and B2 switched
30 B2 2979 2943   71 B2   2872  
31 B2 2874 2839   -21 B2   2860  
32 B2 1463 1445   -36 B2   1481  
33 B2 1446 1429   -25 B2   1454  
34 B2 1359 1342   -39 B2   1381  
35 B2 1327 1311   -43 B2   1354  
36 B2 1114 1100   -30 B2   1130  
37 B2 1066 1053   6 B2   1047  
38 B2 921 909   -14 B2   923  
39 B2 422 417   -24 B2   441  
The calculated vibrational frequencies were scaled by 0.9879

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.