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

CCD/6-31G

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' 3136 3009   14 A'   2995  
2 A' 3106 2981   13 A'   2968  
3 A' 3031 2908   -46 A'   2954  
4 A' 2989 2868   33 A'   2835  
5 A' 2973 2852   -17 A'   2869  
6 A' 1582 1518   26 A'   1492  
7 A' 1557 1494   13 A'   1481  
8 A' 1553 1490   17 A'   1473 from solid
9 A' 1506 1445   -3 A'   1448  
10 A' 1474 1414   18 A'   1396  
11 A' 1441 1382   14 A'   1368  
12 A' 1231 1181   -33 A'   1214  
13 A' 1136 1090   -45 A'   1135  
14 A' 1112 1067   -33 A'   1100  
15 A' 1023 982   -38 A'   1020  
16 A' 838 804   -54 A'   858  
17 A' 460 442   -33 A'   475  
18 A' 281 270   -18 A'   288  
19 A" 3121 2995   14 A"   2981  
20 A" 3046 2922   -13 A"   2935  
21 A" 3005 2884   -9 A"   2893  
22 A" 1540 1477   13 A"   1464  
23 A" 1539 1477   21 A"   1456  
24 A" 1317 1264   -13 A"   1277  
25 A" 1211 1162   -13 A"   1175  
26 A" 1164 1117   -31 A"   1148 from solid
27 A" 852 817   -1 A"   818 from solid
28 A" 254 244   -34 A"   278 from solid
29 A" 197 189   -59 A"   248  
30 A" 106 101   -14 A"   115  
The calculated vibrational frequencies were scaled by 0.9595

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.