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

PBEPBE/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' 3097 3054   59 A'   2995  
2 A' 3084 3041   73 A'   2968  
3 A' 2997 2956   2 A'   2954  
4 A' 2920 2880   45 A'   2835  
5 A' 2901 2861   -8 A'   2869  
6 A' 1524 1503   11 A'   1492  
7 A' 1505 1484   3 A'   1481  
8 A' 1496 1475   2 A'   1473 from solid
9 A' 1451 1431   -17 A'   1448  
10 A' 1411 1391   -5 A'   1396  
11 A' 1381 1361   -7 A'   1368  
12 A' 1184 1168   -46 A'   1214  
13 A' 1099 1084   -51 A'   1135  
14 A' 1073 1058   -42 A'   1100  
15 A' 1001 987   -33 A'   1020  
16 A' 813 802   -56 A'   858  
17 A' 451 445   -30 A'   475  
18 A' 274 270   -18 A'   288  
19 A" 3091 3049   68 A"   2981  
20 A" 2975 2934   -1 A"   2935  
21 A" 2937 2896   3 A"   2893  
22 A" 1484 1463   -1 A"   1464  
23 A" 1476 1455   -1 A"   1456  
24 A" 1269 1251   -26 A"   1277  
25 A" 1164 1148   -27 A"   1175  
26 A" 1123 1107   -41 A"   1148 from solid
27 A" 830 818   0 A"   818 from solid
28 A" 253 249   -29 A"   278 from solid
29 A" 205 202   -46 A"   248  
30 A" 113 111   -4 A"   115  
The calculated vibrational frequencies were scaled by 0.9862

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.