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Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/LANL2DZ

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' 3526 3389   44 A'   3345  
2 A' 3166 3043   68 A'   2975  
3 A' 3134 3012   62 A'   2950  
4 A' 3091 2971   53 A'   2918  
5 A' 3073 2954   49 A'   2905  
6 A' 2980 2864   -23 A'   2887  
7 A' 1679 1614   0 A'   1614  
8 A' 1517 1458   -9 A'   1467  
9 A' 1497 1439   -4 A'   1443  
10 A' 1383 1329   -61 A'   1390  
11 A' 1299 1249   -42 A'   1291  
12 A' 1247 1198   -39 A'   1237  
13 A' 1182 1136   -1 A'   1137  
14 A' 1086 1044   -76 A'   1120  
15 A' 962 924   -126 A'   1050  
16 A' 889 855   -110 A'   965  
17 A' 827 795   7 A'   788  
18 A' 709 681   -71 A'   752  
19 A' 618 594   -12 A'   606  
20 A' 411 395   -53 A'   448  
21 A' 127 122   -52 A'   174  
22 A" 3651 3509   98 A"   3411  
23 A" 3141 3019   49 A"   2970  
24 A" 3071 2951   -6 A"   2957  
25 A" 1492 1434   -18 A"   1452  
26 A" 1336 1285   72 A"   1213  
27 A" 1298 1248   63 A"   1185  
28 A" 1271 1222   54 A"   1168  
29 A" 1217 1169   133 A"   1036  
30 A" 1172 1126    A"     947 questionable
31 A" 1032 992   67 A"   925  
32 A" 963 926   14 A"   912  
33 A" 919 883   0 A"   883  
34 A" 785 755   -33 A"   788  
35 A" 397 381   27 A"   354  
36 A" 243 233   -7 A"   240  
The calculated vibrational frequencies were scaled by 0.9612

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.