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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 3080 3038   85 A1   2953 from fit
2 A1 2996 2955   83 A1   2872  
3 A1 2890 2850   -12 A1   2862  
4 A1 1505 1484   -8 A1   1492  
5 A1 1469 1448   -6 A1   1454  
6 A1 1410 1391   -28 A1   1419  
7 A1 1360 1341   -30 A1   1371  
8 A1 1151 1135   -9 A1   1144  
9 A1 1039 1025   -53 A1   1078  
10 A1 837 826   -22 A1   848  
11 A1 433 427   -16 A1   443  
12 A1 189 186   -54 A1   240  
13 A2 3081 3039   59 A2   2980  
14 A2 2910 2870   -65 A2   2935  
15 A2 1449 1429   -24 A2   1453  
16 A2 1253 1236   -40 A2   1276  
17 A2 1136 1120   -15 A2   1135  
18 A2 798 788   -6 A2   794  
19 A2 248 244   14 A2   230  
20 A2 108 107   -30 A2   137  
21 B1 3081 3039   58 B1   2981 B1 and B2 switched
22 B1 2905 2866   -70 B1   2936  
23 B1 1448 1429   -24 B1   1453  
24 B1 1259 1241   -37 B1   1278  
25 B1 1170 1154   -16 B1   1170  
26 B1 808 797   -26 B1   823  
27 B1 250 247   2 B1   245  
28 B1 105 104   -22 B1   126  
29 B2 3080 3038   85 B2   2953 B1 and B2 switched
30 B2 2996 2955   83 B2   2872  
31 B2 2876 2837   -23 B2   2860  
32 B2 1482 1462   -19 B2   1481  
33 B2 1465 1445   -9 B2   1454  
34 B2 1374 1355   -26 B2   1381  
35 B2 1335 1317   -37 B2   1354  
36 B2 1137 1121   -9 B2   1130  
37 B2 1071 1056   9 B2   1047  
38 B2 928 915   -8 B2   923  
39 B2 421 415   -26 B2   441  
The calculated vibrational frequencies were scaled by 0.9863

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.