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

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

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3086 -2 Ag 3088  
2 Ag 1589 -6 Ag 1595  
3 Ag 1234 -15 Ag 1250  
4 Ag 1114 -26 Ag 1140  
5 Ag 824 -34 Ag 859  
6 Ag 430 -19 Ag 450  
7 Au 839 -106 Au 945  
8 Au 397 -23 Au 420  
9 B1g 756 -44 B1g 800  
10 B1u 3072 -1 B1u 3073  
11 B1u 1481 -33 B1u 1514  
12 B1u 1183 -45 B1u 1228  
13 B1u 978 -36 B1u 1014  
14 B1u 714 -26 B1u 740  
15 B2g 803 -125 B2g 928  
16 B2g 551 -141 B2g 692  
17 B2g 343 -31 B2g 374  
18 B2u 3085 12 B2u 3073  
19 B2u 1397 -236 B2u 1633 or maybe 1431
20 B2u 1359 53 B2u 1306  
21 B2u 1058 -27 B2u 1085  
22 B2u 330 -18 B2u 348  
23 B3g 3075 -10 B3g 3085  
24 B3g 1578 -39 B3g 1617  
25 B3g 1241 -44 B3g 1285  
26 B3g 611 -24 B3g 635  
27 B3g 418 -16 B3g 434  
28 B3u 788 -50 B3u 838  
29 B3u 481 -24 B3u 505  
30 B3u 151 -7 B3u 158  
The calculated vibrational frequencies were scaled by 0.9503

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.