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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B1B95/6-31G

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 3165 3019   66 A1   2953 from fit
2 A1 3078 2935   63 A1   2872  
3 A1 3005 2866   4 A1   2862  
4 A1 1576 1503   11 A1   1492  
5 A1 1545 1474   20 A1   1454  
6 A1 1469 1401   -18 A1   1419  
7 A1 1449 1382   11 A1   1371  
8 A1 1189 1134   -10 A1   1144  
9 A1 1077 1027   -51 A1   1078  
10 A1 844 805   -43 A1   848  
11 A1 436 416   -27 A1   443  
12 A1 187 178   -62 A1   240  
13 A2 3175 3028   48 A2   2980  
14 A2 3041 2900   -35 A2   2935  
15 A2 1526 1455   2 A2   1453  
16 A2 1308 1247   -29 A2   1276  
17 A2 1182 1127   -8 A2   1135  
18 A2 845 806   12 A2   794  
19 A2 242 231   1 A2   230  
20 A2 101 96   -41 A2   137  
21 B1 3175 3028   47 B1   2981 B1 and B2 switched
22 B1 3038 2898   -38 B1   2936  
23 B1 1526 1455   2 B1   1453  
24 B1 1313 1252   -26 B1   1278  
25 B1 1213 1157   -13 B1   1170  
26 B1 857 817   -6 B1   823  
27 B1 245 234   -11 B1   245  
28 B1 101 96   -30 B1   126  
29 B2 3165 3018   65 B2   2953 B1 and B2 switched
30 B2 3077 2935   63 B2   2872  
31 B2 2998 2859   -1 B2   2860  
32 B2 1559 1487   6 B2   1481  
33 B2 1542 1471   17 B2   1454  
34 B2 1455 1388   7 B2   1381  
35 B2 1397 1333   -21 B2   1354  
36 B2 1148 1094   -36 B2   1130  
37 B2 1124 1072   25 B2   1047  
38 B2 971 926   3 B2   923  
39 B2 423 404   -37 B2   441  
The calculated vibrational frequencies were scaled by 0.9537

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.