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Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/6-31+G**

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' 3492 3367   22 A'   3345  
2 A' 3132 3020   45 A'   2975  
3 A' 3102 2991   41 A'   2950  
4 A' 3073 2963   45 A'   2918  
5 A' 3058 2948   43 A'   2905  
6 A' 2971 2865   -22 A'   2887  
7 A' 1658 1599   -15 A'   1614  
8 A' 1507 1453   -14 A'   1467  
9 A' 1480 1427   -16 A'   1443  
10 A' 1381 1331   -59 A'   1390  
11 A' 1293 1246   -45 A'   1291  
12 A' 1240 1196   -41 A'   1237  
13 A' 1160 1118   -19 A'   1137  
14 A' 1077 1039   -81 A'   1120  
15 A' 956 922   -128 A'   1050  
16 A' 884 852   -113 A'   965  
17 A' 850 819   31 A'   788  
18 A' 803 774   22 A'   752  
19 A' 675 651   45 A'   606  
20 A' 405 391   -57 A'   448  
21 A' 142 137   -37 A'   174  
22 A" 3581 3453   42 A"   3411  
23 A" 3108 2996   26 A"   2970  
24 A" 3053 2944   -13 A"   2957  
25 A" 1473 1420   -32 A"   1452  
26 A" 1340 1292   79 A"   1213  
27 A" 1275 1229   44 A"   1185  
28 A" 1262 1217   49 A"   1168  
29 A" 1219 1176   140 A"   1036  
30 A" 1171 1129    A"     947 questionable
31 A" 1030 993   68 A"   925  
32 A" 942 909   -3 A"   912  
33 A" 917 884   1 A"   883  
34 A" 768 740   -48 A"   788  
35 A" 393 379   25 A"   354  
36 A" 268 259   19 A"   240  
The calculated vibrational frequencies were scaled by 0.9642

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.