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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

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 A1 3120 3013   60 A1   2953 from fit
2 A1 3052 2947   75 A1   2872  
3 A1 2978 2876   14 A1   2862  
4 A1 1536 1483   -9 A1   1492  
5 A1 1499 1448   -6 A1   1454  
6 A1 1453 1403   -16 A1   1419  
7 A1 1394 1346   -25 A1   1371  
8 A1 1170 1130   -14 A1   1144  
9 A1 1047 1011   -67 A1   1078  
10 A1 850 820   -28 A1   848  
11 A1 431 416   -27 A1   443  
12 A1 191 184   -56 A1   240  
13 A2 3130 3022   42 A2   2980  
14 A2 3003 2900   -35 A2   2935  
15 A2 1482 1432   -21 A2   1453  
16 A2 1284 1240   -36 A2   1276  
17 A2 1157 1118   -17 A2   1135  
18 A2 799 771   -23 A2   794  
19 A2 246 238   8 A2   230  
20 A2 101 97   -40 A2   137  
21 B1 3130 3023   42 B1   2981 B1 and B2 switched
22 B1 3002 2899   -37 B1   2936  
23 B1 1483 1432   -21 B1   1453  
24 B1 1290 1246   -32 B1   1278  
25 B1 1185 1144   -26 B1   1170  
26 B1 813 785   -38 B1   823  
27 B1 252 243   -2 B1   245  
28 B1 109 106   -20 B1   126  
29 B2 3120 3013   60 B2   2953 B1 and B2 switched
30 B2 3051 2946   74 B2   2872  
31 B2 2965 2863   3 B2   2860  
32 B2 1517 1465   -16 B2   1481  
33 B2 1496 1444   -10 B2   1454  
34 B2 1415 1366   -15 B2   1381  
35 B2 1372 1325   -29 B2   1354  
36 B2 1146 1107   -23 B2   1130  
37 B2 1088 1051   4 B2   1047  
38 B2 934 902   -21 B2   923  
39 B2 419 405   -36 B2   441  
The calculated vibrational frequencies were scaled by 0.9657

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.