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Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B3PW91/3-21G*

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' 3465 3324   -32 A'   3356  
2 A' 3162 3033   58 A'   2975  
3 A' 3114 2988   61 A'   2927  
4 A' 3100 2974   85 A'   2889  
5 A' 2950 2830   6 A'   2824  
6 A' 1577 1513   29 A'   1484  
7 A' 1548 1485   38 A'   1447  
8 A' 1411 1354   62 A'   1292  
9 A' 1345 1291   18 A'   1273  
10 A' 1249 1199   -29 A'   1228  
11 A' 1247 1196   15 A'   1181  
12 A' 1080 1036   62 A'   974  
13 A' 1024 982   62 A'   920  
14 A' 943 905   4 A'   901  
15 A' 895 859   -12 A'   871  
16 A' 842 808   -24 A'   832  
17 A' 735 706   -83 A'   789  
18 A' 550 528   -51 A'   579  
19 A' 284 273   -26 A'   299  
20 A" 3139 3012   45 A"   2967  
21 A" 3106 2980   64 A"   2916  
22 A" 3092 2967   88 A"   2879  
23 A" 2943 2824   6 A"   2818  
24 A" 1557 1494   35 A"   1459  
25 A" 1528 1466   54 A"   1412  
26 A" 1458 1399   58 A"   1341  
27 A" 1361 1306   38 A"   1268  
28 A" 1334 1280   69 A"   1211  
29 A" 1278 1226   23 A"   1203  
30 A" 1213 1164   -7 A"   1171  
31 A" 1129 1083   -16 A"   1099  
32 A" 1108 1063   40 A"   1023  
33 A" 928 891   8 A"   883  
34 A" 888 852   4 A"   848  
35 A" 648 622   22 A"   600  
36 A" 30 29   -36 A"   65  
The calculated vibrational frequencies were scaled by 0.9594

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.