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

MP2/SDD

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' 3172 3062   67 A'   2995  
2 A' 3134 3025   57 A'   2968  
3 A' 3033 2928   -26 A'   2954  
4 A' 2996 2892   57 A'   2835  
5 A' 2990 2886   17 A'   2869  
6 A' 1555 1501   9 A'   1492  
7 A' 1543 1489   8 A'   1481  
8 A' 1537 1484   11 A'   1473 from solid
9 A' 1488 1437   -11 A'   1448  
10 A' 1459 1408   12 A'   1396  
11 A' 1424 1375   7 A'   1368  
12 A' 1209 1167   -47 A'   1214  
13 A' 1121 1083   -52 A'   1135  
14 A' 1081 1044   -56 A'   1100  
15 A' 998 964   -56 A'   1020  
16 A' 804 776   -82 A'   858  
17 A' 443 428   -47 A'   475  
18 A' 271 261   -27 A'   288  
19 A" 3152 3043   62 A"   2981  
20 A" 3084 2977   42 A"   2935  
21 A" 3046 2940   47 A"   2893  
22 A" 1524 1471   7 A"   1464  
23 A" 1523 1470   14 A"   1456  
24 A" 1297 1252   -25 A"   1277  
25 A" 1189 1148   -27 A"   1175  
26 A" 1142 1103   -45 A"   1148 from solid
27 A" 852 822   4 A"   818 from solid
28 A" 247 238   -40 A"   278 from solid
29 A" 195 189   -59 A"   248  
30 A" 98 94   -21 A"   115  
The calculated vibrational frequencies were scaled by 0.9653

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.