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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H8 (Bicyclo[2.1.0]pentane)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3116 44 A' 3072  
2 A' 3097 103 A' 2994  
3 A' 3025 43 A' 2982  
4 A' 3003 57 A' 2946  
5 A' 2946 72 A' 2874  
6 A' 1476 7 A' 1469  
7 A' 1460 15 A' 1445  
8 A' 1305 -25 A' 1330  
9 A' 1218 -80 A' 1298  
10 A' 1171 -42 A' 1213  
11 A' 1085 -105 A' 1190  
12 A' 998 -107 A' 1105  
13 A' 932 -177 A' 1109  
14 A' 912 -55 A' 967  
15 A' 869 -45 A' 914  
16 A' 772 -110 A' 882  
17 A' 716 -58 A' 774  
18 A' 395 -22 A' 417  
19 A" 3081 25 A" 3056  
20 A" 3006   A"    
21 A" 2936 -0 A" 2936  
22 A" 1457 19 A" 1438  
23 A" 1246 -27 A" 1273  
24 A" 1238 4 A" 1234  
25 A" 1186 15 A" 1171  
26 A" 1103 52 A" 1051  
27 A" 1085 58 A" 1027  
28 A" 1041 64 A" 977  
29 A" 946 125 A" 821  
30 A" 900 21 A" 879  
31 A" 744 -42 A" 786  
32 A" 667 -91 A" 758  
33 A" 228 -48 A" 276  
The calculated vibrational frequencies were scaled by 0.9631

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.