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

B3LYP/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' 3149 3049   54 A'   2995  
2 A' 3129 3031   63 A'   2968  
3 A' 3046 2950   -4 A'   2954  
4 A' 2986 2892   57 A'   2835  
5 A' 2974 2880   11 A'   2869  
6 A' 1534 1485   -7 A'   1492  
7 A' 1511 1464   -17 A'   1481  
8 A' 1504 1456   -17 A'   1473 from solid
9 A' 1472 1426   -22 A'   1448  
10 A' 1429 1384   -12 A'   1396  
11 A' 1403 1358   -10 A'   1368  
12 A' 1203 1165   -49 A'   1214  
13 A' 1113 1078   -57 A'   1135  
14 A' 1100 1066   -34 A'   1100  
15 A' 1009 977   -43 A'   1020  
16 A' 823 797   -61 A'   858  
17 A' 442 428   -47 A'   475  
18 A' 269 261   -27 A'   288  
19 A" 3144 3045   64 A"   2981  
20 A" 3053 2956   21 A"   2935  
21 A" 3024 2929   36 A"   2893  
22 A" 1492 1444   -20 A"   1464  
23 A" 1490 1443   -13 A"   1456  
24 A" 1280 1239   -38 A"   1277  
25 A" 1172 1135   -40 A"   1175  
26 A" 1137 1101   -47 A"   1148 from solid
27 A" 826 800   -18 A"   818 from solid
28 A" 242 235   -43 A"   278 from solid
29 A" 195 189   -59 A"   248  
30 A" 106 103   -12 A"   115  
The calculated vibrational frequencies were scaled by 0.9684

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.