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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 3148 3017   64 A1   2953 from fit
2 A1 3064 2936   64 A1   2872  
3 A1 2975 2851   -11 A1   2862  
4 A1 1550 1485   -7 A1   1492  
5 A1 1511 1448   -6 A1   1454  
6 A1 1460 1400   -19 A1   1419  
7 A1 1405 1346   -25 A1   1371  
8 A1 1190 1141   -3 A1   1144  
9 A1 1072 1027   -51 A1   1078  
10 A1 868 832   -16 A1   848  
11 A1 443 424   -19 A1   443  
12 A1 193 185   -55 A1   240  
13 A2 3152 3021   41 A2   2980  
14 A2 2999 2874   -61 A2   2935  
15 A2 1492 1430   -23 A2   1453  
16 A2 1297 1243   -33 A2   1276  
17 A2 1174 1125   -10 A2   1135  
18 A2 819 785   -9 A2   794  
19 A2 253 242   12 A2   230  
20 A2 105 100   -37 A2   137  
21 B1 3152 3021   40 B1   2981 B1 and B2 switched
22 B1 2996 2871   -65 B1   2936  
23 B1 1492 1430   -23 B1   1453  
24 B1 1303 1249   -29 B1   1278  
25 B1 1206 1156   -14 B1   1170  
26 B1 831 796   -27 B1   823  
27 B1 257 247   2 B1   245  
28 B1 106 102   -24 B1   126  
29 B2 3148 3017   64 B2   2953 B1 and B2 switched
30 B2 3063 2936   64 B2   2872  
31 B2 2962 2839   -21 B2   2860  
32 B2 1527 1463   -18 B2   1481  
33 B2 1508 1446   -8 B2   1454  
34 B2 1422 1363   -18 B2   1381  
35 B2 1382 1325   -29 B2   1354  
36 B2 1191 1142   12 B2   1130  
37 B2 1104 1058   11 B2   1047  
38 B2 955 916   -7 B2   923  
39 B2 433 415   -26 B2   441  
The calculated vibrational frequencies were scaled by 0.9584

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.