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

Compare vibrational frequencies in CCCBDB for C6H8 (1,3,5-Hexatriene, (E)-)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3167 82 Ag 3085  
2 Ag 3070 16 Ag 3054  
3 Ag 3063 9 Ag 3054  
4 Ag 3025 36 Ag 2989  
5 Ag 1583 -44 Ag 1627  
6 Ag 1557 -22 Ag 1579  
7 Ag 1351 -49 Ag 1400  
8 Ag 1224 -64 Ag 1288  
9 Ag 1219 -1 Ag 1220  
10 Ag 1133 -59 Ag 1192  
11 Ag 877 -57 Ag 934  
12 Ag 405 -39 Ag 444  
13 Ag 310 -45 Ag 355  
14 Au 990 -23 Au 1013  
15 Au 915 -26 Au 941  
16 Au 849 -52 Au 901  
17 Au 652 -31 Au 683  
18 Au 232   Au    
19 Au 88 -2 Au 90  
20 Bg 967 -21 Bg 988  
21 Bg 851 -77 Bg 928  
22 Bg 817 -55 Bg 872  
23 Bg 567   Bg    
24 Bg 202 -15 Bg 217  
25 Bu 3167 68 Bu 3099  
26 Bu 3068 23 Bu 3045  
27 Bu 3062 43 Bu 3019  
28 Bu 3023 70 Bu 2953  
29 Bu 1600 -29 Bu 1629  
30 Bu 1379 -53 Bu 1432  
31 Bu 1229 -66 Bu 1295  
32 Bu 1179 -76 Bu 1255  
33 Bu 1092 -94 Bu 1186  
34 Bu 913 -50 Bu 963  
35 Bu 482 -108 Bu 590  
36 Bu 129 -41 Bu 170  
The calculated vibrational frequencies were scaled by 0.8955

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.