return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

wB97X-D/cc-pVTZ

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 3137 2999   46 A1   2953 from fit
2 A1 3058 2923   51 A1   2872  
3 A1 2980 2849   -13 A1   2862  
4 A1 1538 1470   -22 A1   1492  
5 A1 1500 1434   -20 A1   1454  
6 A1 1471 1406   -13 A1   1419  
7 A1 1410 1348   -23 A1   1371  
8 A1 1197 1144   0 A1   1144  
9 A1 1079 1032   -46 A1   1078  
10 A1 876 838   -10 A1   848  
11 A1 450 430   -13 A1   443  
12 A1 202 193   -47 A1   240  
13 A2 3137 2999   19 A2   2980  
14 A2 3004 2872   -63 A2   2935  
15 A2 1491 1426   -27 A2   1453  
16 A2 1313 1255   -21 A2   1276  
17 A2 1176 1124   -11 A2   1135  
18 A2 816 780   -14 A2   794  
19 A2 246 235   5 A2   230  
20 A2 62 60   -77 A2   137  
21 B1 3137 2999   18 B1   2981 B1 and B2 switched
22 B1 2999 2867   -69 B1   2936  
23 B1 1491 1426   -27 B1   1453  
24 B1 1325 1266   -12 B1   1278  
25 B1 1205 1152   -18 B1   1170  
26 B1 832 795   -28 B1   823  
27 B1 248 237   -8 B1   245  
28 B1 125 119   -7 B1   126  
29 B2 3137 2999   46 B2   2953 B1 and B2 switched
30 B2 3057 2923   51 B2   2872  
31 B2 2970 2840   -20 B2   2860  
32 B2 1516 1449   -32 B2   1481  
33 B2 1497 1431   -23 B2   1454  
34 B2 1428 1365   -16 B2   1381  
35 B2 1396 1335   -19 B2   1354  
36 B2 1197 1144   14 B2   1130  
37 B2 1110 1061   14 B2   1047  
38 B2 958 916   -7 B2   923  
39 B2 442 422   -19 B2   441  
The calculated vibrational frequencies were scaled by 0.956

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.