return to home page

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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3076 -12 Ag 3088  
2 Ag 1546 -49 Ag 1595  
3 Ag 1251 1 Ag 1250  
4 Ag 1082 -58 Ag 1140  
5 Ag 780 -78 Ag 859  
6 Ag 398 -52 Ag 450  
7 Au 910 -35 Au 945  
8 Au 386 -34 Au 420  
9 B1g 786 -14 B1g 800  
10 B1u 3063 -10 B1u 3073  
11 B1u 1461 -53 B1u 1514  
12 B1u 1229 1 B1u 1228  
13 B1u 935 -79 B1u 1014  
14 B1u 684 -56 B1u 740  
15 B2g 885 -43 B2g 928  
16 B2g 655 -37 B2g 692  
17 B2g 339 -35 B2g 374  
18 B2u 3074 1 B2u 3073  
19 B2u 1325 -308 B2u 1633 or maybe 1431
20 B2u 1059 -247 B2u 1306  
21 B2u 1016 -69 B2u 1085  
22 B2u 296 -52 B2u 348  
23 B3g 3065 -20 B3g 3085  
24 B3g 1468 -149 B3g 1617  
25 B3g 1213 -72 B3g 1285  
26 B3g 589 -46 B3g 635  
27 B3g 381 -53 B3g 434  
28 B3u 763 -75 B3u 838  
29 B3u 468 -37 B3u 505  
30 B3u 143 -14 B3u 158  
The calculated vibrational frequencies were scaled by 0.8719

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.