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

HF/CEP-31G

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' 3343 3013   18 A'   2995  
2 A' 3298 2973   5 A'   2968  
3 A' 3220 2903   -51 A'   2954  
4 A' 3194 2879   44 A'   2835  
5 A' 3183 2869   0 A'   2869  
6 A' 1668 1504   12 A'   1492  
7 A' 1641 1479   -2 A'   1481  
8 A' 1635 1474   1 A'   1473 from solid
9 A' 1608 1449   1 A'   1448  
10 A' 1567 1413   17 A'   1396  
11 A' 1537 1385   17 A'   1368  
12 A' 1333 1202   -12 A'   1214  
13 A' 1241 1119   -16 A'   1135  
14 A' 1207 1088   -12 A'   1100  
15 A' 1102 993   -27 A'   1020  
16 A' 914 824   -34 A'   858  
17 A' 474 428   -47 A'   475  
18 A' 288 260   -28 A'   288  
19 A" 3317 2990   9 A"   2981  
20 A" 3259 2938   3 A"   2935  
21 A" 3233 2914   21 A"   2893  
22 A" 1633 1472   8 A"   1464  
23 A" 1617 1458   2 A"   1456  
24 A" 1403 1265   -12 A"   1277  
25 A" 1290 1163   -12 A"   1175  
26 A" 1255 1132   -16 A"   1148 from solid
27 A" 894 806   -12 A"   818 from solid
28 A" 259 234   -44 A"   278 from solid
29 A" 198 178   -70 A"   248  
30 A" 110 99   -16 A"   115  
The calculated vibrational frequencies were scaled by 0.9014

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.