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

MP2/6-31G

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' 3191 3053   58 A'   2995  
2 A' 3158 3021   53 A'   2968  
3 A' 3073 2940   -14 A'   2954  
4 A' 3027 2897   62 A'   2835  
5 A' 3011 2881   12 A'   2869  
6 A' 1599 1530   38 A'   1492  
7 A' 1576 1508   27 A'   1481  
8 A' 1573 1505   32 A'   1473 from solid
9 A' 1518 1452   4 A'   1448  
10 A' 1487 1422   26 A'   1396  
11 A' 1448 1385   17 A'   1368  
12 A' 1230 1177   -37 A'   1214  
13 A' 1142 1093   -42 A'   1135  
14 A' 1095 1047   -53 A'   1100  
15 A' 1018 974   -46 A'   1020  
16 A' 823 787   -71 A'   858  
17 A' 458 438   -37 A'   475  
18 A' 279 267   -21 A'   288  
19 A" 3175 3038   57 A"   2981  
20 A" 3095 2961   26 A"   2935  
21 A" 3052 2920   27 A"   2893  
22 A" 1559 1492   28 A"   1464  
23 A" 1557 1490   34 A"   1456  
24 A" 1329 1272   -5 A"   1277  
25 A" 1216 1164   -11 A"   1175  
26 A" 1169 1118   -30 A"   1148 from solid
27 A" 861 824   6 A"   818 from solid
28 A" 261 250   -28 A"   278 from solid
29 A" 201 192   -56 A"   248  
30 A" 107 102   -13 A"   115  
The calculated vibrational frequencies were scaled by 0.9568

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.