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

CCD/6-31+G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3297 3107   19 Ag   3088  
2 Ag 1711 1612   17 Ag   1595  
3 Ag 1305 1230   -20 Ag   1250  
4 Ag 1190 1121   -19 Ag   1140  
5 Ag 880 829   -30 Ag   859  
6 Ag 457 431   -19 Ag   450  
7 Au 916 863   -82 Au   945  
8 Au 412 388   -32 Au   420  
9 B1g 809 763   -37 B1g   800  
10 B1u 3283 3094   21 B1u   3073  
11 B1u 1590 1498   -16 B1u   1514  
12 B1u 1257 1185   -43 B1u   1228  
13 B1u 1047 986   -28 B1u   1014  
14 B1u 753 710   -30 B1u   740  
15 B2g 867 817   -111 B2g   928  
16 B2g 489 460   -232 B2g   692  
17 B2g 353 332   -42 B2g   374  
18 B2u 3297 3106   33 B2u   3073  
19 B2u 1480 1394   -239 B2u   1633 or maybe 1431
20 B2u 1313 1237   -69 B2u   1306  
21 B2u 1128 1063   -22 B2u   1085  
22 B2u 349 329   -19 B2u   348  
23 B3g 3284 3095   10 B3g   3085  
24 B3g 1709 1611   -6 B3g   1617  
25 B3g 1334 1257   -28 B3g   1285  
26 B3g 652 614   -21 B3g   635  
27 B3g 447 421   -13 B3g   434  
28 B3u 829 781   -57 B3u   838  
29 B3u 499 470   -35 B3u   505  
30 B3u 158 149   -9 B3u   158  
The calculated vibrational frequencies were scaled by 0.9423

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.