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Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/aug-cc-pVDZ

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 A' 3473 3370   25 A'   3345  
2 A' 3131 3038   63 A'   2975  
3 A' 3102 3010   60 A'   2950  
4 A' 3072 2981   63 A'   2918  
5 A' 3056 2966   61 A'   2905  
6 A' 2978 2890   3 A'   2887  
7 A' 1635 1586   -28 A'   1614  
8 A' 1491 1447   -20 A'   1467  
9 A' 1464 1420   -23 A'   1443  
10 A' 1369 1329   -61 A'   1390  
11 A' 1275 1237   -54 A'   1291  
12 A' 1230 1194   -43 A'   1237  
13 A' 1152 1118   -19 A'   1137  
14 A' 1078 1046   -74 A'   1120  
15 A' 956 928   -122 A'   1050  
16 A' 879 853   -112 A'   965  
17 A' 845 820   32 A'   788  
18 A' 801 777   25 A'   752  
19 A' 675 656   50 A'   606  
20 A' 404 392   -56 A'   448  
21 A' 140 136   -38 A'   174  
22 A" 3555 3450   39 A"   3411  
23 A" 3109 3017   47 A"   2970  
24 A" 3052 2962   5 A"   2957  
25 A" 1456 1413   -39 A"   1452  
26 A" 1329 1289   76 A"   1213  
27 A" 1256 1219   34 A"   1185  
28 A" 1245 1208   40 A"   1168  
29 A" 1211 1175   139 A"   1036  
30 A" 1163 1129    A"     947 questionable
31 A" 1021 991   66 A"   925  
32 A" 941 913   1 A"   912  
33 A" 914 887   4 A"   883  
34 A" 763 740   -48 A"   788  
35 A" 391 379   25 A"   354  
36 A" 257 250   10 A"   240  
The calculated vibrational frequencies were scaled by 0.9704

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.