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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

mPW1PW91/6-311G**

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 3142 3006   53 A1   2953 from fit
2 A1 3063 2931   59 A1   2872  
3 A1 2984 2855   -7 A1   2862  
4 A1 1542 1475   -17 A1   1492  
5 A1 1506 1441   -13 A1   1454  
6 A1 1461 1397   -22 A1   1419  
7 A1 1402 1341   -30 A1   1371  
8 A1 1194 1142   -2 A1   1144  
9 A1 1077 1030   -48 A1   1078  
10 A1 871 833   -15 A1   848  
11 A1 442 423   -20 A1   443  
12 A1 193 184   -56 A1   240  
13 A2 3145 3008   28 A2   2980  
14 A2 3007 2876   -59 A2   2935  
15 A2 1483 1419   -34 A2   1453  
16 A2 1302 1245   -31 A2   1276  
17 A2 1175 1124   -11 A2   1135  
18 A2 820 785   -9 A2   794  
19 A2 251 240   10 A2   230  
20 A2 100 96   -41 A2   137  
21 B1 3145 3009   28 B1   2981 B1 and B2 switched
22 B1 3004 2874   -62 B1   2936  
23 B1 1484 1419   -34 B1   1453  
24 B1 1307 1251   -27 B1   1278  
25 B1 1205 1153   -17 B1   1170  
26 B1 833 797   -26 B1   823  
27 B1 258 246   1 B1   245  
28 B1 106 101   -25 B1   126  
29 B2 3142 3006   53 B2   2953 B1 and B2 switched
30 B2 3063 2930   58 B2   2872  
31 B2 2973 2844   -16 B2   2860  
32 B2 1522 1456   -25 B2   1481  
33 B2 1503 1438   -16 B2   1454  
34 B2 1418 1357   -24 B2   1381  
35 B2 1384 1324   -30 B2   1354  
36 B2 1190 1139   9 B2   1130  
37 B2 1109 1061   14 B2   1047  
38 B2 959 917   -6 B2   923  
39 B2 435 416   -25 B2   441  
The calculated vibrational frequencies were scaled by 0.9567

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.