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Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

HF/STO-3G

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' 3889 3176   -169 A'   3345  
2 A' 3753 3064   89 A'   2975  
3 A' 3745 3058   108 A'   2950  
4 A' 3626 2961   43 A'   2918  
5 A' 3615 2951   46 A'   2905  
6 A' 3596 2936   49 A'   2887  
7 A' 2012 1643   29 A'   1614  
8 A' 1829 1493   26 A'   1467  
9 A' 1799 1469   26 A'   1443  
10 A' 1697 1385   -5 A'   1390  
11 A' 1572 1284   -7 A'   1291  
12 A' 1466 1197   -40 A'   1237  
13 A' 1371 1119   -18 A'   1137  
14 A' 1343 1096   -24 A'   1120  
15 A' 1171 956   -94 A'   1050  
16 A' 1103 901   -64 A'   965  
17 A' 1050 857   69 A'   788  
18 A' 908 741   -11 A'   752  
19 A' 769 628   22 A'   606  
20 A' 467 382   -66 A'   448  
21 A' 105 86   -88 A'   174  
22 A" 4073 3326   -85 A"   3411  
23 A" 3749 3061   91 A"   2970  
24 A" 3618 2954   -3 A"   2957  
25 A" 1797 1467   15 A"   1452  
26 A" 1648 1345   132 A"   1213  
27 A" 1557 1271   86 A"   1185  
28 A" 1520 1241   73 A"   1168  
29 A" 1467 1198   162 A"   1036  
30 A" 1447 1181    A"     947 questionable
31 A" 1218 994   69 A"   925  
32 A" 1174 959   47 A"   912  
33 A" 1139 930   47 A"   883  
34 A" 923 754   -34 A"   788  
35 A" 403 329   -25 A"   354  
36 A" 245 200   -40 A"   240  
The calculated vibrational frequencies were scaled by 0.8165

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.