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

Compare vibrational frequencies in CCCBDB for C5H6 (1,3-Cyclopentadiene)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3111 20 A1 3091  
2 A1 3078 3 A1 3075  
3 A' 3079 193 A1 2886  
4 A1 1463 -37 A1 1500  
5 A' 2904 1526 A1 1378  
6 A1 1350 -15 A1 1365  
7 A' 1462 356 A1 1106  
8 A1 971 -23 A1 994  
9 A' 1351 436 A1 915  
10 A1 786 -16 A1 802  
11 A' 1243 143 A2 1100  
12 A2 716 -225 A2 941  
13 A' 1092 392 A2 700  
14 A2 448 -68 A2 516  
15 A' 951 -1949 B1 2900  
16 B1 927 2 B1 925  
17 A' 790 -101 B1 891  
18 B1 614 -50 B1 664  
19 A" 2960 2610 B1 350  
20 B2 3097 -8 B2 3105  
21 A" 927 -2116 B2 3043  
22 B2 1518 -62 B2 1580  
23 A" 715 -577 B2 1292  
24 B2 1243 4 B2 1239  
25 A" 603 -487 B2 1090  
26 B2 950 -9 B2 959  
27 A" 313 -492 B2 805  
The calculated vibrational frequencies were scaled by 0.976

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.