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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

B3PW91/6-31+G**

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 3140 3015   62 A1   2953 from fit
2 A1 3058 2936   64 A1   2872  
3 A1 2979 2860   -2 A1   2862  
4 A1 1534 1473   -19 A1   1492  
5 A1 1502 1442   -12 A1   1454  
6 A1 1450 1393   -26 A1   1419  
7 A1 1398 1343   -28 A1   1371  
8 A1 1182 1135   -9 A1   1144  
9 A1 1069 1027   -51 A1   1078  
10 A1 863 828   -20 A1   848  
11 A1 440 422   -21 A1   443  
12 A1 193 186   -54 A1   240  
13 A2 3146 3020   40 A2   2980  
14 A2 3006 2886   -49 A2   2935  
15 A2 1484 1424   -29 A2   1453  
16 A2 1291 1240   -36 A2   1276  
17 A2 1166 1120   -15 A2   1135  
18 A2 816 783   -11 A2   794  
19 A2 248 238   8 A2   230  
20 A2 104 100   -37 A2   137  
21 B1 3146 3021   40 B1   2981 B1 and B2 switched
22 B1 3002 2882   -54 B1   2936  
23 B1 1484 1425   -28 B1   1453  
24 B1 1300 1248   -30 B1   1278  
25 B1 1195 1147   -23 B1   1170  
26 B1 828 795   -28 B1   823  
27 B1 252 242   -3 B1   245  
28 B1 108 104   -22 B1   126  
29 B2 3140 3014   61 B2   2953 B1 and B2 switched
30 B2 3058 2936   64 B2   2872  
31 B2 2968 2849   -11 B2   2860  
32 B2 1515 1454   -27 B2   1481  
33 B2 1499 1439   -15 B2   1454  
34 B2 1415 1359   -22 B2   1381  
35 B2 1377 1322   -32 B2   1354  
36 B2 1179 1132   2 B2   1130  
37 B2 1101 1057   10 B2   1047  
38 B2 952 914   -9 B2   923  
39 B2 434 416   -25 B2   441  
The calculated vibrational frequencies were scaled by 0.9601

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.