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Compare vibrational frequencies in CCCBDB for C4H10O (Ethoxy ethane)

PBEPBE/6-31G*

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 3077 3033   80 A1   2953 from fit
2 A1 2998 2955   83 A1   2872  
3 A1 2893 2852   -10 A1   2862  
4 A1 1521 1499   7 A1   1492  
5 A1 1485 1464   10 A1   1454  
6 A1 1421 1401   -18 A1   1419  
7 A1 1375 1356   -15 A1   1371  
8 A1 1158 1141   -3 A1   1144  
9 A1 1043 1028   -50 A1   1078  
10 A1 842 830   -18 A1   848  
11 A1 434 427   -16 A1   443  
12 A1 189 186   -54 A1   240  
13 A2 3079 3035   55 A2   2980  
14 A2 2911 2870   -65 A2   2935  
15 A2 1466 1445   -8 A2   1453  
16 A2 1262 1244   -32 A2   1276  
17 A2 1145 1128   -7 A2   1135  
18 A2 804 792   -2 A2   794  
19 A2 250 246   16 A2   230  
20 A2 109 107   -30 A2   137  
21 B1 3079 3035   54 B1   2981 B1 and B2 switched
22 B1 2907 2865   -71 B1   2936  
23 B1 1466 1445   -8 B1   1453  
24 B1 1268 1249   -29 B1   1278  
25 B1 1178 1161   -9 B1   1170  
26 B1 814 802   -21 B1   823  
27 B1 252 249   4 B1   245  
28 B1 106 104   -22 B1   126  
29 B2 3077 3033   80 B2   2953 B1 and B2 switched
30 B2 2997 2955   83 B2   2872  
31 B2 2880 2839   -21 B2   2860  
32 B2 1499 1477   -4 B2   1481  
33 B2 1481 1460   6 B2   1454  
34 B2 1388 1369   -12 B2   1381  
35 B2 1347 1328   -26 B2   1354  
36 B2 1140 1124   -6 B2   1130  
37 B2 1078 1062   15 B2   1047  
38 B2 933 919   -4 B2   923  
39 B2 422 416   -25 B2   441  
The calculated vibrational frequencies were scaled by 0.9857

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.