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

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

MP2=FULL/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3088 -0 Ag 3088  
2 Ag 1587 -8 Ag 1595  
3 Ag 1232 -18 Ag 1250  
4 Ag 1106 -34 Ag 1140  
5 Ag 822 -37 Ag 859  
6 Ag 425 -25 Ag 450  
7 Au 851 -94 Au 945  
8 Au 391 -29 Au 420  
9 B1g 758 -42 B1g 800  
10 B1u 3075 2 B1u 3073  
11 B1u 1478 -36 B1u 1514  
12 B1u 1182 -46 B1u 1228  
13 B1u 971 -43 B1u 1014  
14 B1u 706 -34 B1u 740  
15 B2g 815 -113 B2g 928  
16 B2g 488 -204 B2g 692  
17 B2g 341 -33 B2g 374  
18 B2u 3087 14 B2u 3073  
19 B2u 1390 -243 B2u 1633 or maybe 1431
20 B2u 1354 48 B2u 1306  
21 B2u 1052 -33 B2u 1085  
22 B2u 325 -23 B2u 348  
23 B3g 3077 -8 B3g 3085  
24 B3g 1578 -39 B3g 1617  
25 B3g 1232 -53 B3g 1285  
26 B3g 606 -29 B3g 635  
27 B3g 413 -21 B3g 434  
28 B3u 769 -69 B3u 838  
29 B3u 474 -31 B3u 505  
30 B3u 150 -7 B3u 158  
The calculated vibrational frequencies were scaled by 0.9344

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.