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

MP2/6-31+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 3295 3100   12 Ag   3088  
2 Ag 1674 1574   -21 Ag   1595  
3 Ag 1278 1202   -47 Ag   1250  
4 Ag 1180 1110   -30 Ag   1140  
5 Ag 867 816   -43 Ag   859  
6 Ag 452 425   -24 Ag   450  
7 Au 883 831   -114 Au   945  
8 Au 402 378   -42 Au   420  
9 B1g 787 740   -60 B1g   800  
10 B1u 3282 3087   14 B1u   3073  
11 B1u 1559 1466   -48 B1u   1514  
12 B1u 1230 1157   -71 B1u   1228  
13 B1u 1035 974   -40 B1u   1014  
14 B1u 744 700   -40 B1u   740  
15 B2g 844 793   -135 B2g   928  
16 B2g 419 394   -298 B2g   692  
17 B2g 305 287   -87 B2g   374  
18 B2u 3295 3099   26 B2u   3073  
19 B2u 1475 1388   -245 B2u   1633 or maybe 1431
20 B2u 1446 1360   54 B2u   1306  
21 B2u 1122 1055   -30 B2u   1085  
22 B2u 344 324   -24 B2u   348  
23 B3g 3284 3088   3 B3g   3085  
24 B3g 1680 1580   -37 B3g   1617  
25 B3g 1318 1240   -45 B3g   1285  
26 B3g 643 605   -30 B3g   635  
27 B3g 439 413   -21 B3g   434  
28 B3u 805 757   -81 B3u   838  
29 B3u 486 458   -47 B3u   505  
30 B3u 154 145   -13 B3u   158  
The calculated vibrational frequencies were scaled by 0.9406

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.