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

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

CCD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3080 -8 Ag 3088  
2 Ag 1596 1 Ag 1595  
3 Ag 1217 -33 Ag 1250  
4 Ag 1146 6 Ag 1140  
5 Ag 823 -35 Ag 859  
6 Ag 432 -18 Ag 450  
7 Au 846 -99 Au 945  
8 Au 402 -18 Au 420  
9 B1g 763 -37 B1g 800  
10 B1u 3064 -9 B1u 3073  
11 B1u 1497 -17 B1u 1514  
12 B1u 1192 -36 B1u 1228  
13 B1u 1004 -10 B1u 1014  
14 B1u 699 -41 B1u 740  
15 B2g 805 -123 B2g 928  
16 B2g 499 -193 B2g 692  
17 B2g 345 -29 B2g 374  
18 B2u 3078 5 B2u 3073  
19 B2u 1392 -241 B2u 1633 or maybe 1431
20 B2u 1220 -86 B2u 1306  
21 B2u 1082 -3 B2u 1085  
22 B2u 316 -32 B2u 348  
23 B3g 3065 -20 B3g 3085  
24 B3g 1594 -23 B3g 1617  
25 B3g 1279 -6 B3g 1285  
26 B3g 627 -8 B3g 635  
27 B3g 414 -20 B3g 434  
28 B3u 764 -74 B3u 838  
29 B3u 458 -47 B3u 505  
30 B3u 149 -8 B3u 158  
The calculated vibrational frequencies were scaled by 0.9595

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.