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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

HF/aug-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 3224 2935   -18 A1   2953 from fit
2 A1 3165 2881   9 A1   2872  
3 A1 3119 2840   -22 A1   2862  
4 A1 1659 1510   18 A1   1492  
5 A1 1618 1473   19 A1   1454  
6 A1 1586 1444   25 A1   1419  
7 A1 1525 1388   17 A1   1371  
8 A1 1288 1172   28 A1   1144  
9 A1 1133 1031   -47 A1   1078  
10 A1 933 850   2 A1   848  
11 A1 467 425   -18 A1   443  
12 A1 205 187   -53 A1   240  
13 A2 3233 2943   -37 A2   2980  
14 A2 3128 2848   -87 A2   2935  
15 A2 1598 1455   2 A2   1453  
16 A2 1408 1282   6 A2   1276  
17 A2 1273 1159   24 A2   1135  
18 A2 873 795   1 A2   794  
19 A2 269 245   15 A2   230  
20 A2 98 90   -47 A2   137  
21 B1 3233 2944   -37 B1   2981 B1 and B2 switched
22 B1 3133 2852   -84 B1   2936  
23 B1 1599 1455   2 B1   1453  
24 B1 1420 1293   15 B1   1278  
25 B1 1303 1186   16 B1   1170  
26 B1 888 808   -15 B1   823  
27 B1 277 252   7 B1   245  
28 B1 116 106   -20 B1   126  
29 B2 3223 2934   -19 B2   2953 B1 and B2 switched
30 B2 3164 2880   8 B2   2872  
31 B2 3104 2826   -34 B2   2860  
32 B2 1641 1494   13 B2   1481  
33 B2 1615 1470   16 B2   1454  
34 B2 1543 1405   24 B2   1381  
35 B2 1507 1372   18 B2   1354  
36 B2 1284 1169   39 B2   1130  
37 B2 1183 1077   30 B2   1047  
38 B2 1006 916   -7 B2   923  
39 B2 464 422   -19 B2   441  
The calculated vibrational frequencies were scaled by 0.9104

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.