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

wB97X-D/aug-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' 3141 3005   10 A'   2995  
2 A' 3140 3003   35 A'   2968  
3 A' 3064 2931   -23 A'   2954  
4 A' 2988 2858   23 A'   2835  
5 A' 2977 2848   -21 A'   2869  
6 A' 1536 1469   -23 A'   1492  
7 A' 1509 1443   -38 A'   1481  
8 A' 1504 1439   -34 A'   1473 from solid
9 A' 1485 1420   -28 A'   1448  
10 A' 1431 1369   -27 A'   1396  
11 A' 1397 1337   -31 A'   1368  
12 A' 1251 1196   -18 A'   1214  
13 A' 1191 1139   4 A'   1135  
14 A' 1122 1074   -26 A'   1100  
15 A' 1052 1006   -14 A'   1020  
16 A' 877 839   -19 A'   858  
17 A' 474 453   -22 A'   475  
18 A' 292 279   -9 A'   288  
19 A" 3144 3008   27 A"   2981  
20 A" 3034 2902   -33 A"   2935  
21 A" 3006 2875   -18 A"   2893  
22 A" 1488 1424   -40 A"   1464  
23 A" 1481 1417   -39 A"   1456  
24 A" 1306 1249   -28 A"   1277  
25 A" 1203 1151   -24 A"   1175  
26 A" 1172 1121   -27 A"   1148 from solid
27 A" 829 793   -25 A"   818 from solid
28 A" 244 233   -45 A"   278 from solid
29 A" 183 175   -73 A"   248  
30 A" 108 103   -12 A"   115  
The calculated vibrational frequencies were scaled by 0.9566

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.