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

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

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3109 21 Ag 3088  
2 Ag 1604 9 Ag 1595  
3 Ag 1218 -32 Ag 1250  
4 Ag 1121 -19 Ag 1140  
5 Ag 824 -34 Ag 859  
6 Ag 430 -20 Ag 450  
7 Au 865 -80 Au 945  
8 Au 388 -32 Au 420  
9 B1g 763 -37 B1g 800  
10 B1u 3095 22 B1u 3073  
11 B1u 1491 -23 B1u 1514  
12 B1u 1174 -54 B1u 1228  
13 B1u 984 -30 B1u 1014  
14 B1u 704 -36 B1u 740  
15 B2g 819 -109 B2g 928  
16 B2g 462 -230 B2g 692  
17 B2g 332 -42 B2g 374  
18 B2u 3108 35 B2u 3073  
19 B2u 1391 -242 B2u 1633 or maybe 1431
20 B2u 1228 -78 B2u 1306  
21 B2u 1062 -23 B2u 1085  
22 B2u 327 -21 B2u 348  
23 B3g 3096 11 B3g 3085  
24 B3g 1606 -11 B3g 1617  
25 B3g 1256 -29 B3g 1285  
26 B3g 613 -22 B3g 635  
27 B3g 419 -15 B3g 434  
28 B3u 781 -57 B3u 838  
29 B3u 468 -37 B3u 505  
30 B3u 148 -9 B3u 158  
The calculated vibrational frequencies were scaled by 0.9454

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.