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

Compare vibrational frequencies in CCCBDB for C6H4F2 (1,4-difluorobenzene)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3092 4 Ag 3088  
2 Ag 1567 -28 Ag 1595  
3 Ag 1209 -41 Ag 1250  
4 Ag 1109 -31 Ag 1140  
5 Ag 811 -47 Ag 859  
6 Ag 425 -25 Ag 450  
7 Au 767 -178 Au 945  
8 Au 369 -51 Au 420  
9 B1g 742 -58 B1g 800  
10 B1u 3079 6 B1u 3073  
11 B1u 1462 -52 B1u 1514  
12 B1u 1161 -67 B1u 1228  
13 B1u 973 -41 B1u 1014  
14 B1u 703 -37 B1u 740  
15 B2g 750 -178 B2g 928  
16 B2g 385 -307 B2g 692  
17 B2g 292i -666 B2g 374  
18 B2u 3092 19 B2u 3073  
19 B2u 1378 -255 B2u 1633 or maybe 1431
20 B2u 1349 43 B2u 1306  
21 B2u 1052 -33 B2u 1085  
22 B2u 325 -23 B2u 348  
23 B3g 3081 -4 B3g 3085  
24 B3g 1568 -49 B3g 1617  
25 B3g 1232 -53 B3g 1285  
26 B3g 604 -31 B3g 635  
27 B3g 413 -21 B3g 434  
28 B3u 756 -82 B3u 838  
29 B3u 462 -43 B3u 505  
30 B3u 146 -12 B3u 158  
The calculated vibrational frequencies were scaled by 0.9528

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.