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Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B3PW91/6-31G

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' 3593 3441   85 A'   3356  
2 A' 3150 3017   42 A'   2975  
3 A' 3110 2978   51 A'   2927  
4 A' 3091 2960   71 A'   2889  
5 A' 2933 2809   -15 A'   2824  
6 A' 1571 1504   20 A'   1484  
7 A' 1547 1482   35 A'   1447  
8 A' 1419 1359   67 A'   1292  
9 A' 1340 1283   10 A'   1273  
10 A' 1258 1205   -23 A'   1228  
11 A' 1244 1192   11 A'   1181  
12 A' 1098 1051   77 A'   974  
13 A' 1022 978   58 A'   920  
14 A' 964 924   23 A'   901  
15 A' 915 876   5 A'   871  
16 A' 842 807   -25 A'   832  
17 A' 737 706   -83 A'   789  
18 A' 540 518   -61 A'   579  
19 A' 260 249   -50 A'   299  
20 A" 3128 2996   29 A"   2967  
21 A" 3102 2971   55 A"   2916  
22 A" 3080 2950   71 A"   2879  
23 A" 2924 2800   -18 A"   2818  
24 A" 1555 1489   30 A"   1459  
25 A" 1531 1466   54 A"   1412  
26 A" 1477 1415   74 A"   1341  
27 A" 1364 1306   38 A"   1268  
28 A" 1334 1277   66 A"   1211  
29 A" 1277 1223   20 A"   1203  
30 A" 1222 1170   -1 A"   1171  
31 A" 1166 1116   17 A"   1099  
32 A" 1142 1094   71 A"   1023  
33 A" 956 915   32 A"   883  
34 A" 897 859   11 A"   848  
35 A" 659 632   32 A"   600  
36 A" 43 42   -23 A"   65  
The calculated vibrational frequencies were scaled by 0.9577

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.