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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

HF/CEP-121G*

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 3258 2943   -10 A1   2953 from fit
2 A1 3190 2882   10 A1   2872  
3 A1 3157 2852   -10 A1   2862  
4 A1 1674 1513   21 A1   1492  
5 A1 1631 1474   20 A1   1454  
6 A1 1597 1443   24 A1   1419  
7 A1 1529 1381   10 A1   1371  
8 A1 1288 1163   19 A1   1144  
9 A1 1133 1023   -55 A1   1078  
10 A1 933 843   -5 A1   848  
11 A1 464 420   -23 A1   443  
12 A1 204 184   -56 A1   240  
13 A2 3270 2954   -26 A2   2980  
14 A2 3176 2869   -66 A2   2935  
15 A2 1614 1458   5 A2   1453  
16 A2 1406 1271   -5 A2   1276  
17 A2 1274 1151   16 A2   1135  
18 A2 867 783   -11 A2   794  
19 A2 265 240   10 A2   230  
20 A2 97 87   -50 A2   137  
21 B1 3271 2955   -26 B1   2981 B1 and B2 switched
22 B1 3182 2875   -61 B1   2936  
23 B1 1615 1459   6 B1   1453  
24 B1 1419 1282   4 B1   1278  
25 B1 1303 1177   7 B1   1170  
26 B1 884 799   -24 B1   823  
27 B1 275 249   4 B1   245  
28 B1 117 106   -20 B1   126  
29 B2 3257 2942   -11 B2   2953 B1 and B2 switched
30 B2 3188 2880   8 B2   2872  
31 B2 3142 2838   -22 B2   2860  
32 B2 1657 1497   16 B2   1481  
33 B2 1628 1471   17 B2   1454  
34 B2 1557 1407   26 B2   1381  
35 B2 1510 1364   10 B2   1354  
36 B2 1282 1158   28 B2   1130  
37 B2 1183 1069   22 B2   1047  
38 B2 1004 907   -16 B2   923  
39 B2 458 413   -28 B2   441  
The calculated vibrational frequencies were scaled by 0.9034

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.