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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 3082 -6 Ag 3088  
2 Ag 1598 3 Ag 1595  
3 Ag 1241 -9 Ag 1250  
4 Ag 1122 -18 Ag 1140  
5 Ag 829 -30 Ag 859  
6 Ag 429 -20 Ag 450  
7 Au 843 -102 Au 945  
8 Au 397 -23 Au 420  
9 B1g 759 -41 B1g 800  
10 B1u 3070 -3 B1u 3073  
11 B1u 1489 -25 B1u 1514  
12 B1u 1191 -37 B1u 1228  
13 B1u 984 -30 B1u 1014  
14 B1u 712 -28 B1u 740  
15 B2g 809 -119 B2g 928  
16 B2g 512 -180 B2g 692  
17 B2g 348 -26 B2g 374  
18 B2u 3082 9 B2u 3073  
19 B2u 1400 -233 B2u 1633 or maybe 1431
20 B2u 1368 62 B2u 1306  
21 B2u 1066 -19 B2u 1085  
22 B2u 328 -20 B2u 348  
23 B3g 3072 -13 B3g 3085  
24 B3g 1590 -27 B3g 1617  
25 B3g 1245 -40 B3g 1285  
26 B3g 612 -23 B3g 635  
27 B3g 418 -16 B3g 434  
28 B3u 775 -63 B3u 838  
29 B3u 479 -26 B3u 505  
30 B3u 152 -6 B3u 158  
The calculated vibrational frequencies were scaled by 0.9422

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.