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

TPSSh/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' 3108 3000   5 A'   2995  
2 A' 3099 2991   23 A'   2968  
3 A' 3032 2926   -28 A'   2954  
4 A' 2964 2861   26 A'   2835  
5 A' 2946 2844   -25 A'   2869  
6 A' 1531 1477   -15 A'   1492  
7 A' 1513 1460   -21 A'   1481  
8 A' 1506 1454   -19 A'   1473 from solid
9 A' 1474 1423   -25 A'   1448  
10 A' 1421 1372   -24 A'   1396  
11 A' 1397 1348   -20 A'   1368  
12 A' 1229 1187   -27 A'   1214  
13 A' 1136 1096   -39 A'   1135  
14 A' 1111 1072   -28 A'   1100  
15 A' 1022 986   -34 A'   1020  
16 A' 856 826   -32 A'   858  
17 A' 451 435   -40 A'   475  
18 A' 276 266   -22 A'   288  
19 A" 3106 2998   17 A"   2981  
20 A" 3005 2900   -35 A"   2935  
21 A" 2970 2867   -26 A"   2893  
22 A" 1495 1443   -21 A"   1464  
23 A" 1492 1440   -16 A"   1456  
24 A" 1295 1250   -27 A"   1277  
25 A" 1191 1149   -26 A"   1175  
26 A" 1161 1121   -27 A"   1148 from solid
27 A" 813 785   -33 A"   818 from solid
28 A" 250 241   -37 A"   278 from solid
29 A" 201 194   -54 A"   248  
30 A" 112 108   -7 A"   115  
The calculated vibrational frequencies were scaled by 0.9652

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.