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

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

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2986 18 Ag 2968  
2 Ag 2883 27 Ag 2856  
3 Ag 1455 11 Ag 1444  
4 Ag 1382 -15 Ag 1397  
5 Ag 1284 -21 Ag 1305  
6 Ag 1106 -22 Ag 1128  
7 Ag 980 -35 Ag 1015  
8 Ag 808 -29 Ag 837  
9 Ag 418 -17 Ag 435  
10 Ag 397 -27 Ag 424  
11 Au 2985 15 Au 2970  
12 Au 2874 11 Au 2863  
13 Au 1442 -7 Au 1449  
14 Au 1352 -17 Au 1369  
15 Au 1235 -21 Au 1256  
16 Au 1101 -35 Au 1136  
17 Au 1072 -14 Au 1086  
18 Au 853 -28 Au 881  
19 Au 234 -54 Au 288  
20 Bg 2985 17 Bg 2968  
21 Bg 2884 28 Bg 2856  
22 Bg 1438 -21 Bg 1459  
23 Bg 1316 -19 Bg 1335  
24 Bg 1197 -20 Bg 1217  
25 Bg 1091 -19 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 461 -29 Bg 490  
28 Bu 2986 16 Bu 2970  
29 Bu 2890 27 Bu 2863  
30 Bu 1448 -9 Bu 1457  
31 Bu 1366 -12 Bu 1378  
32 Bu 1273 -18 Bu 1291  
33 Bu 1021 -31 Bu 1052  
34 Bu 855 -34 Bu 889  
35 Bu 583 -27 Bu 610  
36 Bu 257 -17 Bu 274  
The calculated vibrational frequencies were scaled by 0.9694

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.