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

BLYP/3-21G*

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' 3054 3034   39 A'   2995  
2 A' 3042 3023   55 A'   2968  
3 A' 2990 2970   16 A'   2954  
4 A' 2899 2880   45 A'   2835  
5 A' 2884 2866   -3 A'   2869  
6 A' 1557 1547   55 A'   1492  
7 A' 1540 1530   49 A'   1481  
8 A' 1531 1521   48 A'   1473 from solid
9 A' 1466 1457   9 A'   1448  
10 A' 1418 1409   13 A'   1396  
11 A' 1377 1368   0 A'   1368  
12 A' 1174 1167   -47 A'   1214  
13 A' 1087 1080   -55 A'   1135  
14 A' 1030 1023   -77 A'   1100  
15 A' 954 947   -73 A'   1020  
16 A' 799 794   -64 A'   858  
17 A' 439 436   -39 A'   475  
18 A' 266 264   -24 A'   288  
19 A" 3060 3040   59 A"   2981  
20 A" 2923 2904   -31 A"   2935  
21 A" 2910 2891   -2 A"   2893  
22 A" 1516 1506   42 A"   1464  
23 A" 1508 1498   42 A"   1456  
24 A" 1280 1272   -5 A"   1277  
25 A" 1160 1153   -22 A"   1175  
26 A" 1114 1107   -41 A"   1148 from solid
27 A" 843 837   19 A"   818 from solid
28 A" 256 254   -24 A"   278 from solid
29 A" 206 205   -43 A"   248  
30 A" 109 109   -6 A"   115  
The calculated vibrational frequencies were scaled by 0.9935

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.