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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 3012   59 A1   2953 from fit
2 A1 3069 2936   64 A1   2872  
3 A1 2982 2852   -10 A1   2862  
4 A1 1566 1498   6 A1   1492  
5 A1 1528 1462   8 A1   1454  
6 A1 1472 1408   -11 A1   1419  
7 A1 1420 1359   -12 A1   1371  
8 A1 1197 1145   1 A1   1144  
9 A1 1076 1029   -49 A1   1078  
10 A1 873 835   -13 A1   848  
11 A1 443 424   -19 A1   443  
12 A1 193 185   -55 A1   240  
13 A2 3153 3016   36 A2   2980  
14 A2 3003 2873   -62 A2   2935  
15 A2 1509 1444   -9 A2   1453  
16 A2 1306 1250   -26 A2   1276  
17 A2 1182 1131   -4 A2   1135  
18 A2 824 789   -5 A2   794  
19 A2 255 244   14 A2   230  
20 A2 105 100   -37 A2   137  
21 B1 3153 3016   35 B1   2981 B1 and B2 switched
22 B1 3000 2870   -66 B1   2936  
23 B1 1510 1444   -9 B1   1453  
24 B1 1313 1256   -22 B1   1278  
25 B1 1215 1162   -8 B1   1170  
26 B1 837 800   -23 B1   823  
27 B1 259 248   3 B1   245  
28 B1 107 103   -23 B1   126  
29 B2 3148 3012   59 B2   2953 B1 and B2 switched
30 B2 3068 2935   63 B2   2872  
31 B2 2969 2840   -20 B2   2860  
32 B2 1544 1477   -4 B2   1481  
33 B2 1525 1459   5 B2   1454  
34 B2 1436 1374   -7 B2   1381  
35 B2 1395 1335   -19 B2   1354  
36 B2 1194 1143   13 B2   1130  
37 B2 1111 1063   16 B2   1047  
38 B2 960 918   -5 B2   923  
39 B2 434 415   -26 B2   441  
The calculated vibrational frequencies were scaled by 0.9567

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.