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

PBEPBE/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' 3050 3029   34 A'   2995  
2 A' 3042 3021   53 A'   2968  
3 A' 2976 2956   2 A'   2954  
4 A' 2889 2869   34 A'   2835  
5 A' 2869 2850   -19 A'   2869  
6 A' 1476 1466   -26 A'   1492  
7 A' 1454 1444   -37 A'   1481  
8 A' 1447 1437   -36 A'   1473 from solid
9 A' 1420 1410   -38 A'   1448  
10 A' 1369 1360   -36 A'   1396  
11 A' 1343 1334   -34 A'   1368  
12 A' 1188 1180   -34 A'   1214  
13 A' 1120 1112   -23 A'   1135  
14 A' 1080 1072   -28 A'   1100  
15 A' 1008 1001   -19 A'   1020  
16 A' 840 834   -24 A'   858  
17 A' 454 450   -25 A'   475  
18 A' 279 277   -11 A'   288  
19 A" 3051 3030   49 A"   2981  
20 A" 2927 2907   -28 A"   2935  
21 A" 2891 2871   -22 A"   2893  
22 A" 1431 1421   -43 A"   1464  
23 A" 1428 1418   -38 A"   1456  
24 A" 1251 1243   -34 A"   1277  
25 A" 1155 1147   -28 A"   1175  
26 A" 1124 1116   -32 A"   1148 from solid
27 A" 797 792   -26 A"   818 from solid
28 A" 252 250   -28 A"   278 from solid
29 A" 205 204   -44 A"   248  
30 A" 116 115   -0 A"   115  
The calculated vibrational frequencies were scaled by 0.9931

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.