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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B3LYP/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 A1 3130 3005   52 A1   2953 from fit
2 A1 3059 2938   66 A1   2872  
3 A1 2975 2857   -5 A1   2862  
4 A1 1570 1508   16 A1   1492  
5 A1 1532 1471   17 A1   1454  
6 A1 1475 1416   -3 A1   1419  
7 A1 1429 1372   1 A1   1371  
8 A1 1192 1145   1 A1   1144  
9 A1 1061 1019   -59 A1   1078  
10 A1 867 832   -16 A1   848  
11 A1 442 424   -19 A1   443  
12 A1 194 186   -54 A1   240  
13 A2 3135 3010   30 A2   2980  
14 A2 2992 2873   -62 A2   2935  
15 A2 1515 1455   2 A2   1453  
16 A2 1307 1255   -21 A2   1276  
17 A2 1185 1138   3 A2   1135  
18 A2 828 795   1 A2   794  
19 A2 255 245   15 A2   230  
20 A2 104 100   -37 A2   137  
21 B1 3135 3010   29 B1   2981 B1 and B2 switched
22 B1 2991 2872   -64 B1   2936  
23 B1 1515 1455   2 B1   1453  
24 B1 1313 1261   -17 B1   1278  
25 B1 1218 1170   -0 B1   1170  
26 B1 839 806   -17 B1   823  
27 B1 259 249   4 B1   245  
28 B1 107 102   -24 B1   126  
29 B2 3129 3005   52 B2   2953 B1 and B2 switched
30 B2 3059 2937   65 B2   2872  
31 B2 2962 2844   -16 B2   2860  
32 B2 1549 1488   7 B2   1481  
33 B2 1529 1469   15 B2   1454  
34 B2 1441 1384   3 B2   1381  
35 B2 1401 1345   -9 B2   1354  
36 B2 1173 1127   -3 B2   1130  
37 B2 1107 1063   16 B2   1047  
38 B2 953 916   -7 B2   923  
39 B2 434 417   -24 B2   441  
The calculated vibrational frequencies were scaled by 0.9603

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.