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

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

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3086 -2 Ag 3088  
2 Ag 1590 -5 Ag 1595  
3 Ag 1207 -43 Ag 1250  
4 Ag 1146 6 Ag 1140  
5 Ag 819 -39 Ag 859  
6 Ag 432 -18 Ag 450  
7 Au 852 -93 Au 945  
8 Au 403 -17 Au 420  
9 B1g 767 -33 B1g 800  
10 B1u 3069 -4 B1u 3073  
11 B1u 1492 -22 B1u 1514  
12 B1u 1183 -45 B1u 1228  
13 B1u 1002 -12 B1u 1014  
14 B1u 694 -46 B1u 740  
15 B2g 811 -117 B2g 928  
16 B2g 504 -188 B2g 692  
17 B2g 344 -30 B2g 374  
18 B2u 3084 11 B2u 3073  
19 B2u 1390 -243 B2u 1633 or maybe 1431
20 B2u 1221 -85 B2u 1306  
21 B2u 1082 -3 B2u 1085  
22 B2u 314 -34 B2u 348  
23 B3g 3070 -15 B3g 3085  
24 B3g 1590 -27 B3g 1617  
25 B3g 1279 -6 B3g 1285  
26 B3g 626 -9 B3g 635  
27 B3g 412 -22 B3g 434  
28 B3u 767 -71 B3u 838  
29 B3u 459 -46 B3u 505  
30 B3u 149 -8 B3u 158  
The calculated vibrational frequencies were scaled by 0.9636

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.