return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

wB97X-D/cc-pVDZ

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' 3602 3431   75 A'   3356  
2 A' 3162 3012   37 A'   2975  
3 A' 3120 2972   45 A'   2927  
4 A' 3105 2958   69 A'   2889  
5 A' 2961 2820   -4 A'   2824  
6 A' 1551 1477   -7 A'   1484  
7 A' 1524 1452   5 A'   1447  
8 A' 1401 1335   43 A'   1292  
9 A' 1335 1271   -2 A'   1273  
10 A' 1261 1202   -26 A'   1228  
11 A' 1242 1183   2 A'   1181  
12 A' 1086 1034   60 A'   974  
13 A' 1018 970   50 A'   920  
14 A' 967 921   20 A'   901  
15 A' 918 875   4 A'   871  
16 A' 886 844   12 A'   832  
17 A' 784 747   -42 A'   789  
18 A' 589 561   -18 A'   579  
19 A' 308 294   -5 A'   299  
20 A" 3142 2993   26 A"   2967  
21 A" 3115 2967   51 A"   2916  
22 A" 3096 2949   70 A"   2879  
23 A" 2959 2818   0 A"   2818  
24 A" 1532 1459   0 A"   1459  
25 A" 1501 1430   18 A"   1412  
26 A" 1448 1379   38 A"   1341  
27 A" 1341 1277   9 A"   1268  
28 A" 1319 1257   46 A"   1211  
29 A" 1259 1199   -4 A"   1203  
30 A" 1214 1156   -15 A"   1171  
31 A" 1160 1105   6 A"   1099  
32 A" 1127 1074   51 A"   1023  
33 A" 949 904   21 A"   883  
34 A" 888 846   -2 A"   848  
35 A" 644 614   14 A"   600  
36 A" 99 94   29 A"   65  
The calculated vibrational frequencies were scaled by 0.9526

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.