return to home page

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

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

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3078 -10 Ag 3088  
2 Ag 1589 -6 Ag 1595  
3 Ag 1234 -16 Ag 1250  
4 Ag 1112 -28 Ag 1140  
5 Ag 824 -35 Ag 859  
6 Ag 430 -20 Ag 450  
7 Au 841 -104 Au 945  
8 Au 398 -22 Au 420  
9 B1g 757 -43 B1g 800  
10 B1u 3065 -8 B1u 3073  
11 B1u 1479 -35 B1u 1514  
12 B1u 1181 -47 B1u 1228  
13 B1u 977 -37 B1u 1014  
14 B1u 713 -27 B1u 740  
15 B2g 805 -123 B2g 928  
16 B2g 558 -134 B2g 692  
17 B2g 344 -30 B2g 374  
18 B2u 3078 5 B2u 3073  
19 B2u 1397 -236 B2u 1633 or maybe 1431
20 B2u 1358 52 B2u 1306  
21 B2u 1057 -28 B2u 1085  
22 B2u 329 -19 B2u 348  
23 B3g 3067 -18 B3g 3085  
24 B3g 1577 -40 B3g 1617  
25 B3g 1238 -47 B3g 1285  
26 B3g 610 -25 B3g 635  
27 B3g 418 -16 B3g 434  
28 B3u 790 -48 B3u 838  
29 B3u 482 -23 B3u 505  
30 B3u 151 -7 B3u 158  
The calculated vibrational frequencies were scaled by 0.9471

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.