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

wB97X-D/cc-pVTZ

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' 3144 3005   10 A'   2995  
2 A' 3139 3001   33 A'   2968  
3 A' 3065 2930   -24 A'   2954  
4 A' 2986 2855   20 A'   2835  
5 A' 2975 2844   -25 A'   2869  
6 A' 1541 1473   -19 A'   1492  
7 A' 1511 1445   -36 A'   1481  
8 A' 1507 1441   -32 A'   1473 from solid
9 A' 1487 1422   -26 A'   1448  
10 A' 1433 1370   -26 A'   1396  
11 A' 1399 1338   -30 A'   1368  
12 A' 1253 1198   -16 A'   1214  
13 A' 1194 1141   6 A'   1135  
14 A' 1124 1075   -25 A'   1100  
15 A' 1053 1007   -13 A'   1020  
16 A' 880 841   -17 A'   858  
17 A' 475 454   -21 A'   475  
18 A' 292 279   -9 A'   288  
19 A" 3146 3008   27 A"   2981  
20 A" 3032 2898   -37 A"   2935  
21 A" 3005 2872   -21 A"   2893  
22 A" 1488 1423   -41 A"   1464  
23 A" 1482 1417   -39 A"   1456  
24 A" 1306 1249   -28 A"   1277  
25 A" 1207 1154   -21 A"   1175  
26 A" 1175 1123   -25 A"   1148 from solid
27 A" 832 795   -23 A"   818 from solid
28 A" 244 233   -45 A"   278 from solid
29 A" 181 173   -75 A"   248  
30 A" 109 104   -11 A"   115  
The calculated vibrational frequencies were scaled by 0.956

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.