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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B1B95/6-31+G**

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 3153 3016   63 A1   2953 from fit
2 A1 3070 2937   65 A1   2872  
3 A1 2990 2860   -2 A1   2862  
4 A1 1533 1467   -25 A1   1492  
5 A1 1501 1436   -18 A1   1454  
6 A1 1449 1386   -33 A1   1419  
7 A1 1394 1333   -38 A1   1371  
8 A1 1183 1132   -12 A1   1144  
9 A1 1075 1028   -50 A1   1078  
10 A1 862 825   -23 A1   848  
11 A1 438 419   -24 A1   443  
12 A1 191 182   -58 A1   240  
13 A2 3159 3022   42 A2   2980  
14 A2 3018 2887   -48 A2   2935  
15 A2 1481 1417   -36 A2   1453  
16 A2 1289 1233   -43 A2   1276  
17 A2 1165 1114   -21 A2   1135  
18 A2 812 777   -17 A2   794  
19 A2 245 235   5 A2   230  
20 A2 102 98   -39 A2   137  
21 B1 3159 3022   41 B1   2981 B1 and B2 switched
22 B1 3014 2883   -53 B1   2936  
23 B1 1482 1417   -36 B1   1453  
24 B1 1298 1241   -37 B1   1278  
25 B1 1194 1142   -28 B1   1170  
26 B1 825 789   -34 B1   823  
27 B1 250 239   -6 B1   245  
28 B1 108 104   -22 B1   126  
29 B2 3153 3016   63 B2   2953 B1 and B2 switched
30 B2 3069 2936   64 B2   2872  
31 B2 2979 2850   -10 B2   2860  
32 B2 1514 1449   -32 B2   1481  
33 B2 1498 1433   -21 B2   1454  
34 B2 1412 1351   -30 B2   1381  
35 B2 1373 1313   -41 B2   1354  
36 B2 1188 1137   7 B2   1130  
37 B2 1102 1054   7 B2   1047  
38 B2 953 912   -11 B2   923  
39 B2 429 411   -30 B2   441  
The calculated vibrational frequencies were scaled by 0.9566

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.