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

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

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3129 44 Ag 3085  
2 Ag 3040 -14 Ag 3054  
3 Ag 3029 -25 Ag 3054  
4 Ag 3020 31 Ag 2989  
5 Ag 1654 27 Ag 1627  
6 Ag 1594 15 Ag 1579  
7 Ag 1406 6 Ag 1400  
8 Ag 1306 18 Ag 1288  
9 Ag 1282 62 Ag 1220  
10 Ag 1197 5 Ag 1192  
11 Ag 923 -11 Ag 934  
12 Ag 433 -11 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 1025 12 Au 1013  
15 Au 950 9 Au 941  
16 Au 918 17 Au 901  
17 Au 688 5 Au 683  
18 Au 243   Au    
19 Au 96 6 Au 90  
20 Bg 998 10 Bg 988  
21 Bg 928 -0 Bg 928  
22 Bg 889 17 Bg 872  
23 Bg 596   Bg    
24 Bg 215 -2 Bg 217  
25 Bu 3129 30 Bu 3099  
26 Bu 3040 -5 Bu 3045  
27 Bu 3033 14 Bu 3019  
28 Bu 3022 69 Bu 2953  
29 Bu 1645 16 Bu 1629  
30 Bu 1435 3 Bu 1432  
31 Bu 1297 2 Bu 1295  
32 Bu 1262 7 Bu 1255  
33 Bu 1138 -48 Bu 1186  
34 Bu 958 -5 Bu 963  
35 Bu 524 -66 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9537

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.