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

MP4/6-311G**

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 3219 3121   33 Ag   3088  
2 Ag 1647 1597   2 Ag   1595  
3 Ag 1279 1240   -10 Ag   1250  
4 Ag 1150 1115   -25 Ag   1140  
5 Ag 852 827   -32 Ag   859  
6 Ag 445 432   -18 Ag   450  
7 Au 893 866   -79 Au   945  
8 Au 409 397   -23 Au   420  
9 B1g 790 766   -34 B1g   800  
10 B1u 3203 3106   33 B1u   3073  
11 B1u 1535 1489   -25 B1u   1514  
12 B1u 1229 1192   -36 B1u   1228  
13 B1u 1010 980   -34 B1u   1014  
14 B1u 737 715   -25 B1u   740  
15 B2g 848 822   -106 B2g   928  
16 B2g 536 520   -172 B2g   692  
17 B2g 350 339   -35 B2g   374  
18 B2u 3218 3121   48 B2u   3073  
19 B2u 1429 1385   -248 B2u   1633 or maybe 1431
20 B2u 1340 1299   -7 B2u   1306  
21 B2u 1092 1059   -26 B2u   1085  
22 B2u 341 330   -18 B2u   348  
23 B3g 3206 3109   24 B3g   3085  
24 B3g 1636 1587   -30 B3g   1617  
25 B3g 1284 1245   -40 B3g   1285  
26 B3g 634 615   -20 B3g   635  
27 B3g 433 420   -14 B3g   434  
28 B3u 811 787   -51 B3u   838  
29 B3u 496 481   -24 B3u   505  
30 B3u 156 151   -6 B3u   158  
The calculated vibrational frequencies were scaled by 0.9697

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.