return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

MP2/CEP-121G*

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 3245 3092   4 Ag   3088  
2 Ag 1645 1567   -28 Ag   1595  
3 Ag 1269 1209   -40 Ag   1250  
4 Ag 1164 1109   -31 Ag   1140  
5 Ag 852 811   -47 Ag   859  
6 Ag 446 425   -25 Ag   450  
7 Au 805 767   -178 Au   945  
8 Au 387 369   -51 Au   420  
9 B1g 778 742   -58 B1g   800  
10 B1u 3232 3079   6 B1u   3073  
11 B1u 1534 1462   -52 B1u   1514  
12 B1u 1219 1161   -67 B1u   1228  
13 B1u 1021 972   -42 B1u   1014  
14 B1u 738 703   -37 B1u   740  
15 B2g 787 749   -179 B2g   928  
16 B2g 404 385   -307 B2g   692  
17 B2g 306i 292i   -666 B2g   374  
18 B2u 3245 3092   19 B2u   3073  
19 B2u 1446 1378   -255 B2u   1633 or maybe 1431
20 B2u 1415 1348   42 B2u   1306  
21 B2u 1104 1052   -33 B2u   1085  
22 B2u 341 325   -23 B2u   348  
23 B3g 3234 3081   -4 B3g   3085  
24 B3g 1646 1568   -49 B3g   1617  
25 B3g 1293 1232   -53 B3g   1285  
26 B3g 634 604   -31 B3g   635  
27 B3g 434 413   -21 B3g   434  
28 B3u 794 756   -82 B3u   838  
29 B3u 485 462   -43 B3u   505  
30 B3u 153 145   -12 B3u   158  
The calculated vibrational frequencies were scaled by 0.9528

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.