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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B3LYP/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 3101 2997   44 A1   2953 from fit
2 A1 3036 2935   63 A1   2872  
3 A1 2958 2860   -2 A1   2862  
4 A1 1537 1486   -6 A1   1492  
5 A1 1503 1453   -1 A1   1454  
6 A1 1450 1402   -17 A1   1419  
7 A1 1408 1361   -10 A1   1371  
8 A1 1178 1139   -5 A1   1144  
9 A1 1050 1015   -63 A1   1078  
10 A1 856 827   -21 A1   848  
11 A1 438 423   -20 A1   443  
12 A1 193 187   -53 A1   240  
13 A2 3104 3001   21 A2   2980  
14 A2 2973 2874   -61 A2   2935  
15 A2 1485 1435   -18 A2   1453  
16 A2 1296 1253   -23 A2   1276  
17 A2 1171 1132   -3 A2   1135  
18 A2 820 793   -1 A2   794  
19 A2 244 236   6 A2   230  
20 A2 105 101   -36 A2   137  
21 B1 3105 3001   20 B1   2981 B1 and B2 switched
22 B1 2971 2872   -64 B1   2936  
23 B1 1485 1436   -17 B1   1453  
24 B1 1302 1258   -20 B1   1278  
25 B1 1201 1161   -9 B1   1170  
26 B1 832 804   -19 B1   823  
27 B1 249 241   -4 B1   245  
28 B1 106 102   -24 B1   126  
29 B2 3101 2997   44 B2   2953 B1 and B2 switched
30 B2 3036 2934   62 B2   2872  
31 B2 2946 2848   -12 B2   2860  
32 B2 1520 1469   -12 B2   1481  
33 B2 1500 1450   -4 B2   1454  
34 B2 1415 1367   -14 B2   1381  
35 B2 1384 1337   -17 B2   1354  
36 B2 1149 1111   -19 B2   1130  
37 B2 1096 1059   12 B2   1047  
38 B2 943 912   -11 B2   923  
39 B2 434 420   -21 B2   441  
The calculated vibrational frequencies were scaled by 0.9666

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.