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Compare vibrational frequencies in CCCBDB for CH3OC2H5 (Ethane, methoxy-)

B2PLYP/aug-cc-pVDZ

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 A' 3154 3154   159 A'   2995  
2 A' 3141 3141   173 A'   2968  
3 A' 3061 3061   107 A'   2954  
4 A' 3000 3000   165 A'   2835  
5 A' 2987 2987   118 A'   2869  
6 A' 1513 1513   21 A'   1492  
7 A' 1490 1490   9 A'   1481  
8 A' 1486 1486   13 A'   1473 from solid
9 A' 1458 1458   10 A'   1448  
10 A' 1417 1417   21 A'   1396  
11 A' 1380 1380   12 A'   1368  
12 A' 1228 1228   14 A'   1214  
13 A' 1151 1151   16 A'   1135  
14 A' 1110 1110   10 A'   1100  
15 A' 1037 1037   17 A'   1020  
16 A' 862 862   4 A'   858  
17 A' 466 466   -9 A'   475  
18 A' 289 289   1 A'   288  
19 A" 3148 3148   167 A"   2981  
20 A" 3054 3054   119 A"   2935  
21 A" 3023 3023   130 A"   2893  
22 A" 1474 1474   10 A"   1464  
23 A" 1470 1470   14 A"   1456  
24 A" 1291 1291   14 A"   1277  
25 A" 1189 1189   14 A"   1175  
26 A" 1157 1157   9 A"   1148 from solid
27 A" 820 820   2 A"   818 from solid
28 A" 257 257   -21 A"   278 from solid
29 A" 206 206   -42 A"   248  
30 A" 114 114   -1 A"   115  
The calculated vibrational frequencies were scaled by 1

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.