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Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/CEP-121G*

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' 3439 3334   -11 A'   3345  
2 A' 3111 3016   41 A'   2975  
3 A' 3077 2983   33 A'   2950  
4 A' 3049 2956   38 A'   2918  
5 A' 3032 2939   34 A'   2905  
6 A' 2947 2857   -30 A'   2887  
7 A' 1689 1638   24 A'   1614  
8 A' 1511 1465   -2 A'   1467  
9 A' 1482 1437   -6 A'   1443  
10 A' 1375 1333   -57 A'   1390  
11 A' 1287 1248   -43 A'   1291  
12 A' 1233 1195   -42 A'   1237  
13 A' 1149 1113   -24 A'   1137  
14 A' 1073 1040   -80 A'   1120  
15 A' 951 922   -128 A'   1050  
16 A' 879 853   -112 A'   965  
17 A' 870 843   55 A'   788  
18 A' 811 786   34 A'   752  
19 A' 667 647   41 A'   606  
20 A' 397 385   -63 A'   448  
21 A' 145 140   -34 A'   174  
22 A" 3520 3412   1 A"   3411  
23 A" 3082 2988   18 A"   2970  
24 A" 3027 2935   -22 A"   2957  
25 A" 1476 1431   -21 A"   1452  
26 A" 1341 1300   87 A"   1213  
27 A" 1269 1230   45 A"   1185  
28 A" 1255 1216   48 A"   1168  
29 A" 1218 1181   145 A"   1036  
30 A" 1166 1130    A"     947 questionable
31 A" 1027 995   70 A"   925  
32 A" 930 902   -10 A"   912  
33 A" 907 879   -4 A"   883  
34 A" 757 734   -54 A"   788  
35 A" 386 374   20 A"   354  
36 A" 272 263   23 A"   240  
The calculated vibrational frequencies were scaled by 0.9694

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.