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

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

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3135 50 Ag 3085  
2 Ag 3042 -12 Ag 3054  
3 Ag 3032 -22 Ag 3054  
4 Ag 3021 32 Ag 2989  
5 Ag 1617 -10 Ag 1627  
6 Ag 1547 -32 Ag 1579  
7 Ag 1377 -23 Ag 1400  
8 Ag 1271 -17 Ag 1288  
9 Ag 1254 34 Ag 1220  
10 Ag 1171 -21 Ag 1192  
11 Ag 906 -28 Ag 934  
12 Ag 421 -23 Ag 444  
13 Ag 329 -26 Ag 355  
14 Au 975 -38 Au 1013  
15 Au 889 -52 Au 941  
16 Au 831 -70 Au 901  
17 Au 633 -50 Au 683  
18 Au 203   Au    
19 Au 76 -14 Au 90  
20 Bg 947 -41 Bg 988  
21 Bg 834 -94 Bg 928  
22 Bg 771 -101 Bg 872  
23 Bg 561   Bg    
24 Bg 137 -80 Bg 217  
25 Bu 3135 36 Bu 3099  
26 Bu 3042 -3 Bu 3045  
27 Bu 3033 14 Bu 3019  
28 Bu 3023 70 Bu 2953  
29 Bu 1601 -28 Bu 1629  
30 Bu 1412 -20 Bu 1432  
31 Bu 1264 -31 Bu 1295  
32 Bu 1226 -29 Bu 1255  
33 Bu 1110 -76 Bu 1186  
34 Bu 936 -27 Bu 963  
35 Bu 513 -77 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9406

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.