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

Compare vibrational frequencies in CCCBDB for C4H8O2 (1,4-Dioxane)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3033 65 Ag 2968  
2 Ag 2896 40 Ag 2856  
3 Ag 1465 21 Ag 1444  
4 Ag 1332 -65 Ag 1397  
5 Ag 1237 -68 Ag 1305  
6 Ag 1048 -80 Ag 1128  
7 Ag 920 -95 Ag 1015  
8 Ag 770 -67 Ag 837  
9 Ag 422 -13 Ag 435  
10 Ag 347 -77 Ag 424  
11 Au 3032 62 Au 2970  
12 Au 2896 33 Au 2863  
13 Au 1462 13 Au 1449  
14 Au 1303 -66 Au 1369  
15 Au 1177 -79 Au 1256  
16 Au 1019 -117 Au 1136  
17 Au 1003 -83 Au 1086  
18 Au 817 -64 Au 881  
19 Au 199 -89 Au 288  
20 Bg 3035 67 Bg 2968  
21 Bg 2904 48 Bg 2856  
22 Bg 1459 0 Bg 1459  
23 Bg 1263 -72 Bg 1335  
24 Bg 1135 -82 Bg 1217  
25 Bg 1033 -77 Bg 1110  
26 Bg 808 -45 Bg 853  
27 Bg 422 -68 Bg 490  
28 Bu 3037 67 Bu 2970  
29 Bu 2904 41 Bu 2863  
30 Bu 1460 3 Bu 1457  
31 Bu 1341 -37 Bu 1378  
32 Bu 1213 -78 Bu 1291  
33 Bu 980 -72 Bu 1052  
34 Bu 823 -66 Bu 889  
35 Bu 542 -68 Bu 610  
36 Bu 248 -26 Bu 274  
The calculated vibrational frequencies were scaled by 0.9252

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.