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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

BLYP/6-31G

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 3052 3028   75 A1   2953 from fit
2 A1 2980 2957   85 A1   2872  
3 A1 2900 2878   16 A1   2862  
4 A1 1536 1524   32 A1   1492  
5 A1 1511 1499   45 A1   1454  
6 A1 1422 1411   -8 A1   1419  
7 A1 1412 1401   30 A1   1371  
8 A1 1144 1135   -9 A1   1144  
9 A1 1011 1004   -74 A1   1078  
10 A1 791 785   -63 A1   848  
11 A1 419 416   -27 A1   443  
12 A1 184 182   -58 A1   240  
13 A2 3063 3040   60 A2   2980  
14 A2 2923 2901   -34 A2   2935  
15 A2 1492 1481   28 A2   1453  
16 A2 1267 1257   -19 A2   1276  
17 A2 1139 1130   -5 A2   1135  
18 A2 828 822   28 A2   794  
19 A2 240 239   9 A2   230  
20 A2 99 98   -39 A2   137  
21 B1 3063 3040   59 B1   2981 B1 and B2 switched
22 B1 2923 2901   -35 B1   2936  
23 B1 1492 1481   28 B1   1453  
24 B1 1270 1260   -18 B1   1278  
25 B1 1171 1162   -8 B1   1170  
26 B1 837 831   8 B1   823  
27 B1 241 239   -6 B1   245  
28 B1 96 95   -31 B1   126  
29 B2 3051 3028   75 B2   2953 B1 and B2 switched
30 B2 2979 2957   85 B2   2872  
31 B2 2889 2867   7 B2   2860  
32 B2 1521 1509   28 B2   1481  
33 B2 1506 1495   41 B2   1454  
34 B2 1418 1408   27 B2   1381  
35 B2 1351 1341   -13 B2   1354  
36 B2 1093 1085   -45 B2   1130  
37 B2 1031 1023   -24 B2   1047  
38 B2 915 908   -15 B2   923  
39 B2 414 411   -30 B2   441  
The calculated vibrational frequencies were scaled by 0.9924

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.