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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B1B95/6-311G**

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 3138 3013   60 A1   2953 from fit
2 A1 3058 2936   64 A1   2872  
3 A1 2974 2855   -7 A1   2862  
4 A1 1535 1474   -18 A1   1492  
5 A1 1499 1440   -14 A1   1454  
6 A1 1450 1392   -27 A1   1419  
7 A1 1393 1337   -34 A1   1371  
8 A1 1186 1139   -5 A1   1144  
9 A1 1072 1029   -49 A1   1078  
10 A1 864 830   -18 A1   848  
11 A1 437 420   -23 A1   443  
12 A1 189 181   -59 A1   240  
13 A2 3140 3014   34 A2   2980  
14 A2 2996 2877   -58 A2   2935  
15 A2 1476 1417   -36 A2   1453  
16 A2 1293 1241   -35 A2   1276  
17 A2 1167 1121   -14 A2   1135  
18 A2 814 781   -13 A2   794  
19 A2 247 237   7 A2   230  
20 A2 101 97   -40 A2   137  
21 B1 3140 3015   34 B1   2981 B1 and B2 switched
22 B1 2993 2874   -62 B1   2936  
23 B1 1476 1417   -36 B1   1453  
24 B1 1296 1245   -33 B1   1278  
25 B1 1198 1150   -20 B1   1170  
26 B1 827 794   -29 B1   823  
27 B1 254 244   -1 B1   245  
28 B1 104 100   -26 B1   126  
29 B2 3137 3012   59 B2   2953 B1 and B2 switched
30 B2 3058 2936   64 B2   2872  
31 B2 2963 2845   -15 B2   2860  
32 B2 1516 1455   -26 B2   1481  
33 B2 1496 1437   -17 B2   1454  
34 B2 1409 1352   -29 B2   1381  
35 B2 1374 1319   -35 B2   1354  
36 B2 1184 1137   7 B2   1130  
37 B2 1102 1058   11 B2   1047  
38 B2 954 916   -7 B2   923  
39 B2 428 411   -30 B2   441  
The calculated vibrational frequencies were scaled by 0.9601

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.