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

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

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3102 14 Ag 3088  
2 Ag 1566 -29 Ag 1595  
3 Ag 1194 -56 Ag 1250  
4 Ag 1146 6 Ag 1140  
5 Ag 813 -46 Ag 859  
6 Ag 429 -20 Ag 450  
7 Au 819 -126 Au 945  
8 Au 399 -21 Au 420  
9 B1g 748 -52 B1g 800  
10 B1u 3086 13 B1u 3073  
11 B1u 1475 -39 B1u 1514  
12 B1u 1171 -57 B1u 1228  
13 B1u 998 -16 B1u 1014  
14 B1u 689 -51 B1u 740  
15 B2g 789 -139 B2g 928  
16 B2g 438 -254 B2g 692  
17 B2g 339 -35 B2g 374  
18 B2u 3101 28 B2u 3073  
19 B2u 1376 -257 B2u 1633 or maybe 1431
20 B2u 1316 10 B2u 1306  
21 B2u 1082 -3 B2u 1085  
22 B2u 312 -36 B2u 348  
23 B3g 3088 3 B3g 3085  
24 B3g 1571 -46 B3g 1617  
25 B3g 1276 -9 B3g 1285  
26 B3g 623 -12 B3g 635  
27 B3g 409 -25 B3g 434  
28 B3u 747 -91 B3u 838  
29 B3u 452 -53 B3u 505  
30 B3u 148 -10 B3u 158  
The calculated vibrational frequencies were scaled by 0.9568

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.