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

mPW1PW91/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' 3138 3010   15 A'   2995  
2 A' 3134 3006   38 A'   2968  
3 A' 3061 2936   -18 A'   2954  
4 A' 2989 2867   32 A'   2835  
5 A' 2972 2850   -19 A'   2869  
6 A' 1532 1470   -22 A'   1492  
7 A' 1507 1446   -35 A'   1481  
8 A' 1500 1439   -34 A'   1473 from solid
9 A' 1478 1418   -30 A'   1448  
10 A' 1429 1371   -25 A'   1396  
11 A' 1396 1339   -29 A'   1368  
12 A' 1246 1195   -19 A'   1214  
13 A' 1189 1140   5 A'   1135  
14 A' 1122 1076   -24 A'   1100  
15 A' 1054 1011   -9 A'   1020  
16 A' 880 844   -14 A'   858  
17 A' 467 448   -27 A'   475  
18 A' 286 275   -13 A'   288  
19 A" 3140 3012   31 A"   2981  
20 A" 3033 2909   -26 A"   2935  
21 A" 2998 2876   -17 A"   2893  
22 A" 1487 1426   -38 A"   1464  
23 A" 1482 1422   -34 A"   1456  
24 A" 1303 1250   -27 A"   1277  
25 A" 1202 1153   -22 A"   1175  
26 A" 1170 1122   -26 A"   1148 from solid
27 A" 823 789   -29 A"   818 from solid
28 A" 256 246   -32 A"   278 from solid
29 A" 205 196   -52 A"   248  
30 A" 115 110   -5 A"   115  
The calculated vibrational frequencies were scaled by 0.9592

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.