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

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

CCD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3107 19 Ag 3088  
2 Ag 1612 17 Ag 1595  
3 Ag 1230 -20 Ag 1250  
4 Ag 1121 -19 Ag 1140  
5 Ag 829 -30 Ag 859  
6 Ag 431 -19 Ag 450  
7 Au 863 -82 Au 945  
8 Au 388 -32 Au 420  
9 B1g 763 -37 B1g 800  
10 B1u 3094 21 B1u 3073  
11 B1u 1498 -16 B1u 1514  
12 B1u 1185 -43 B1u 1228  
13 B1u 986 -28 B1u 1014  
14 B1u 710 -30 B1u 740  
15 B2g 817 -111 B2g 928  
16 B2g 460 -232 B2g 692  
17 B2g 332 -42 B2g 374  
18 B2u 3106 33 B2u 3073  
19 B2u 1394 -239 B2u 1633 or maybe 1431
20 B2u 1237 -69 B2u 1306  
21 B2u 1063 -22 B2u 1085  
22 B2u 329 -19 B2u 348  
23 B3g 3095 10 B3g 3085  
24 B3g 1611 -6 B3g 1617  
25 B3g 1257 -28 B3g 1285  
26 B3g 614 -21 B3g 635  
27 B3g 421 -13 B3g 434  
28 B3u 781 -57 B3u 838  
29 B3u 470 -35 B3u 505  
30 B3u 149 -9 B3u 158  
The calculated vibrational frequencies were scaled by 0.9423

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.