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Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

wB97X-D/cc-pVTZ

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' 3527 3372   27 A'   3345  
2 A' 3159 3020   45 A'   2975  
3 A' 3131 2994   44 A'   2950  
4 A' 3100 2964   46 A'   2918  
5 A' 3084 2949   44 A'   2905  
6 A' 3010 2877   -10 A'   2887  
7 A' 1661 1588   -26 A'   1614  
8 A' 1506 1440   -27 A'   1467  
9 A' 1475 1410   -33 A'   1443  
10 A' 1409 1347   -43 A'   1390  
11 A' 1300 1243   -48 A'   1291  
12 A' 1252 1197   -40 A'   1237  
13 A' 1174 1122   -15 A'   1137  
14 A' 1095 1047   -73 A'   1120  
15 A' 973 930   -120 A'   1050  
16 A' 899 859   -106 A'   965  
17 A' 871 833   45 A'   788  
18 A' 820 784   32 A'   752  
19 A' 674 644   38 A'   606  
20 A' 402 384   -64 A'   448  
21 A' 144 138   -36 A'   174  
22 A" 3609 3451   40 A"   3411  
23 A" 3137 2999   29 A"   2970  
24 A" 3080 2945   -12 A"   2957  
25 A" 1463 1398   -54 A"   1452  
26 A" 1354 1294   81 A"   1213  
27 A" 1283 1227   42 A"   1185  
28 A" 1272 1216   48 A"   1168  
29 A" 1235 1180   144 A"   1036  
30 A" 1174 1122    A"     947 questionable
31 A" 1041 995   70 A"   925  
32 A" 955 913   1 A"   912  
33 A" 930 889   6 A"   883  
34 A" 766 732   -56 A"   788  
35 A" 389 372   18 A"   354  
36 A" 268 256   16 A"   240  
The calculated vibrational frequencies were scaled by 0.956

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.