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Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

HF/CEP-121G

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' 3775 3445   89 A'   3356  
2 A' 3252 2968   -7 A'   2975  
3 A' 3226 2944   17 A'   2927  
4 A' 3193 2913   24 A'   2889  
5 A' 3084 2814   -10 A'   2824  
6 A' 1672 1526   42 A'   1484  
7 A' 1650 1506   59 A'   1447  
8 A' 1525 1392   100 A'   1292  
9 A' 1437 1312   39 A'   1273  
10 A' 1355 1236   8 A'   1228  
11 A' 1329 1213   32 A'   1181  
12 A' 1164 1062   88 A'   974  
13 A' 1072 979   59 A'   920  
14 A' 1007 919   18 A'   901  
15 A' 952 869   -2 A'   871  
16 A' 894 816   -16 A'   832  
17 A' 805 735   -54 A'   789  
18 A' 595 543   -36 A'   579  
19 A' 262 239   -60 A'   299  
20 A" 3230 2947   -20 A"   2967  
21 A" 3213 2932   16 A"   2916  
22 A" 3173 2895   16 A"   2879  
23 A" 3077 2808   -10 A"   2818  
24 A" 1657 1512   53 A"   1459  
25 A" 1633 1490   78 A"   1412  
26 A" 1586 1448   107 A"   1341  
27 A" 1464 1336   68 A"   1268  
28 A" 1438 1312   101 A"   1211  
29 A" 1365 1246   43 A"   1203  
30 A" 1316 1201   30 A"   1171  
31 A" 1243 1134   35 A"   1099  
32 A" 1213 1106   83 A"   1023  
33 A" 1004 916   33 A"   883  
34 A" 943 860   12 A"   848  
35 A" 699 638   38 A"   600  
36 A" 25 23   -42 A"   65  
The calculated vibrational frequencies were scaled by 0.9125

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.