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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B3PW91/6-311G**

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 3124 3008   55 A1   2953 from fit
2 A1 3046 2934   62 A1   2872  
3 A1 2965 2855   -7 A1   2862  
4 A1 1534 1477   -15 A1   1492  
5 A1 1499 1443   -11 A1   1454  
6 A1 1450 1397   -22 A1   1419  
7 A1 1395 1344   -27 A1   1371  
8 A1 1184 1140   -4 A1   1144  
9 A1 1065 1026   -52 A1   1078  
10 A1 864 832   -16 A1   848  
11 A1 439 423   -20 A1   443  
12 A1 192 185   -55 A1   240  
13 A2 3126 3011   31 A2   2980  
14 A2 2986 2876   -59 A2   2935  
15 A2 1476 1421   -32 A2   1453  
16 A2 1293 1245   -31 A2   1276  
17 A2 1167 1124   -11 A2   1135  
18 A2 817 787   -7 A2   794  
19 A2 249 240   10 A2   230  
20 A2 101 97   -40 A2   137  
21 B1 3126 3011   30 B1   2981 B1 and B2 switched
22 B1 2983 2873   -63 B1   2936  
23 B1 1476 1422   -31 B1   1453  
24 B1 1298 1250   -28 B1   1278  
25 B1 1198 1154   -16 B1   1170  
26 B1 830 799   -24 B1   823  
27 B1 256 247   2 B1   245  
28 B1 104 100   -26 B1   126  
29 B2 3123 3008   55 B2   2953 B1 and B2 switched
30 B2 3046 2933   61 B2   2872  
31 B2 2953 2844   -16 B2   2860  
32 B2 1514 1458   -23 B2   1481  
33 B2 1496 1440   -14 B2   1454  
34 B2 1409 1357   -24 B2   1381  
35 B2 1376 1325   -29 B2   1354  
36 B2 1173 1130   -0 B2   1130  
37 B2 1100 1060   13 B2   1047  
38 B2 951 916   -7 B2   923  
39 B2 433 417   -24 B2   441  
The calculated vibrational frequencies were scaled by 0.9631

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.