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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B3LYP/CEP-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 3128 3029   76 A1   2953 from fit
2 A1 3046 2949   77 A1   2872  
3 A1 2983 2888   26 A1   2862  
4 A1 1539 1490   -2 A1   1492  
5 A1 1512 1464   10 A1   1454  
6 A1 1445 1399   -20 A1   1419  
7 A1 1417 1372   1 A1   1371  
8 A1 1161 1124   -20 A1   1144  
9 A1 1044 1011   -67 A1   1078  
10 A1 818 793   -55 A1   848  
11 A1 419 405   -38 A1   443  
12 A1 183 177   -63 A1   240  
13 A2 3143 3043   63 A2   2980  
14 A2 3023 2927   -8 A2   2935  
15 A2 1491 1444   -9 A2   1453  
16 A2 1275 1235   -41 A2   1276  
17 A2 1153 1116   -19 A2   1135  
18 A2 819 793   -1 A2   794  
19 A2 233 225   -5 A2   230  
20 A2 90 87   -50 A2   137  
21 B1 3143 3044   63 B1   2981 B1 and B2 switched
22 B1 3025 2929   -7 B1   2936  
23 B1 1492 1445   -8 B1   1453  
24 B1 1281 1241   -37 B1   1278  
25 B1 1179 1142   -28 B1   1170  
26 B1 832 806   -17 B1   823  
27 B1 237 229   -16 B1   245  
28 B1 101 98   -28 B1   126  
29 B2 3128 3029   76 B2   2953 B1 and B2 switched
30 B2 3045 2948   76 B2   2872  
31 B2 2971 2877   17 B2   2860  
32 B2 1524 1476   -5 B2   1481  
33 B2 1508 1461   7 B2   1454  
34 B2 1425 1380   -1 B2   1381  
35 B2 1374 1331   -23 B2   1354  
36 B2 1115 1080   -50 B2   1130  
37 B2 1094 1059   12 B2   1047  
38 B2 942 912   -11 B2   923  
39 B2 412 399   -42 B2   441  
The calculated vibrational frequencies were scaled by 0.9684

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.