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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B3PW91/6-31G

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 3152 3019   66 A1   2953 from fit
2 A1 3066 2936   64 A1   2872  
3 A1 2996 2869   7 A1   2862  
4 A1 1575 1508   16 A1   1492  
5 A1 1546 1480   26 A1   1454  
6 A1 1467 1405   -14 A1   1419  
7 A1 1450 1389   18 A1   1371  
8 A1 1188 1138   -6 A1   1144  
9 A1 1071 1025   -53 A1   1078  
10 A1 842 807   -41 A1   848  
11 A1 436 418   -25 A1   443  
12 A1 189 181   -59 A1   240  
13 A2 3163 3029   49 A2   2980  
14 A2 3029 2901   -34 A2   2935  
15 A2 1527 1462   9 A2   1453  
16 A2 1308 1253   -23 A2   1276  
17 A2 1181 1131   -4 A2   1135  
18 A2 847 811   17 A2   794  
19 A2 245 235   5 A2   230  
20 A2 99 95   -42 A2   137  
21 B1 3163 3030   49 B1   2981 B1 and B2 switched
22 B1 3028 2900   -36 B1   2936  
23 B1 1527 1462   9 B1   1453  
24 B1 1313 1257   -21 B1   1278  
25 B1 1212 1160   -10 B1   1170  
26 B1 858 822   -1 B1   823  
27 B1 248 237   -8 B1   245  
28 B1 100 96   -30 B1   126  
29 B2 3152 3019   66 B2   2953 B1 and B2 switched
30 B2 3066 2936   64 B2   2872  
31 B2 2986 2860   0 B2   2860  
32 B2 1558 1492   11 B2   1481  
33 B2 1543 1478   23 B2   1454  
34 B2 1456 1394   13 B2   1381  
35 B2 1396 1337   -17 B2   1354  
36 B2 1142 1094   -36 B2   1130  
37 B2 1118 1071   24 B2   1047  
38 B2 967 926   3 B2   923  
39 B2 428 410   -31 B2   441  
The calculated vibrational frequencies were scaled by 0.9577

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.