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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3119 31 Ag 3088  
2 Ag 1546 -49 Ag 1595  
3 Ag 1157 -92 Ag 1250  
4 Ag 1127 -13 Ag 1140  
5 Ag 784 -74 Ag 859  
6 Ag 419 -31 Ag 450  
7 Au 822 -123 Au 945  
8 Au 398 -22 Au 420  
9 B1g 752 -48 B1g 800  
10 B1u 3096 23 B1u 3073  
11 B1u 1452 -62 B1u 1514  
12 B1u 1124 -104 B1u 1228  
13 B1u 984 -30 B1u 1014  
14 B1u 666 -74 B1u 740  
15 B2g 808 -120 B2g 928  
16 B2g 580 -112 B2g 692  
17 B2g 341 -33 B2g 374  
18 B2u 3117 44 B2u 3073  
19 B2u 1355 -278 B2u 1633 or maybe 1431
20 B2u 1306 0 B2u 1306  
21 B2u 1069 -16 B2u 1085  
22 B2u 304 -44 B2u 348  
23 B3g 3097 12 B3g 3085  
24 B3g 1560 -57 B3g 1617  
25 B3g 1272 -13 B3g 1285  
26 B3g 613 -22 B3g 635  
27 B3g 398 -36 B3g 434  
28 B3u 788 -50 B3u 838  
29 B3u 451 -54 B3u 505  
30 B3u 144 -13 B3u 158  
The calculated vibrational frequencies were scaled by 0.9631

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.