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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 3114 26 Ag 3088  
2 Ag 1553 -42 Ag 1595  
3 Ag 1158 -91 Ag 1250  
4 Ag 1133 -7 Ag 1140  
5 Ag 787 -72 Ag 859  
6 Ag 421 -29 Ag 450  
7 Au 708 -237 Au 945  
8 Au 357 -63 Au 420  
9 B1g 741 -59 B1g 800  
10 B1u 3096 23 B1u 3073  
11 B1u 1456 -58 B1u 1514  
12 B1u 1122 -106 B1u 1228  
13 B1u 990 -24 B1u 1014  
14 B1u 671 -69 B1u 740  
15 B2g 719 -209 B2g 928  
16 B2g 357 -335 B2g 692  
17 B2g 489i -863 B2g 374  
18 B2u 3112 39 B2u 3073  
19 B2u 1367 -266 B2u 1633 or maybe 1431
20 B2u 1307 1 B2u 1306  
21 B2u 1072 -13 B2u 1085  
22 B2u 306 -42 B2u 348  
23 B3g 3097 12 B3g 3085  
24 B3g 1566 -51 B3g 1617  
25 B3g 1275 -10 B3g 1285  
26 B3g 614 -21 B3g 635  
27 B3g 399 -35 B3g 434  
28 B3u 747 -91 B3u 838  
29 B3u 427 -78 B3u 505  
30 B3u 142 -15 B3u 158  
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.