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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

MP2/Def2TZVPP

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 3179 3025   72 A1   2953 from fit
2 A1 3089 2939   67 A1   2872  
3 A1 3022 2875   13 A1   2862  
4 A1 1546 1471   -21 A1   1492  
5 A1 1516 1443   -11 A1   1454  
6 A1 1458 1387   -32 A1   1419  
7 A1 1406 1338   -33 A1   1371  
8 A1 1187 1129   -15 A1   1144  
9 A1 1082 1030   -48 A1   1078  
10 A1 865 823   -25 A1   848  
11 A1 443 421   -22 A1   443  
12 A1 194 184   -56 A1   240  
13 A2 3186 3031   51 A2   2980  
14 A2 3059 2911   -24 A2   2935  
15 A2 1498 1426   -27 A2   1453  
16 A2 1306 1243   -33 A2   1276  
17 A2 1177 1120   -15 A2   1135  
18 A2 818 778   -16 A2   794  
19 A2 252 239   9 A2   230  
20 A2 98 93   -44 A2   137  
21 B1 3186 3031   50 B1   2981 B1 and B2 switched
22 B1 3055 2907   -29 B1   2936  
23 B1 1499 1426   -27 B1   1453  
24 B1 1313 1249   -29 B1   1278  
25 B1 1207 1149   -21 B1   1170  
26 B1 832 791   -32 B1   823  
27 B1 256 243   -2 B1   245  
28 B1 112 106   -20 B1   126  
29 B2 3179 3025   72 B2   2953 B1 and B2 switched
30 B2 3088 2939   67 B2   2872  
31 B2 3014 2868   8 B2   2860  
32 B2 1530 1456   -25 B2   1481  
33 B2 1513 1440   -14 B2   1454  
34 B2 1418 1349   -32 B2   1381  
35 B2 1385 1318   -36 B2   1354  
36 B2 1179 1122   -8 B2   1130  
37 B2 1112 1058   11 B2   1047  
38 B2 958 911   -12 B2   923  
39 B2 432 411   -30 B2   441  
The calculated vibrational frequencies were scaled by 0.9515

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.