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

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

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3017 49 Ag 2968  
2 Ag 2909 53 Ag 2856  
3 Ag 1471 27 Ag 1444  
4 Ag 1368 -29 Ag 1397  
5 Ag 1270 -35 Ag 1305  
6 Ag 1112 -16 Ag 1128  
7 Ag 979 -36 Ag 1015  
8 Ag 786 -51 Ag 837  
9 Ag 415 -20 Ag 435  
10 Ag 385 -39 Ag 424  
11 Au 3014 44 Au 2970  
12 Au 2903 40 Au 2863  
13 Au 1460 11 Au 1449  
14 Au 1343 -26 Au 1369  
15 Au 1233 -23 Au 1256  
16 Au 1077 -59 Au 1136  
17 Au 1047 -39 Au 1086  
18 Au 862 -19 Au 881  
19 Au 229 -59 Au 288  
20 Bg 3015 47 Bg 2968  
21 Bg 2913 57 Bg 2856  
22 Bg 1462 3 Bg 1459  
23 Bg 1331 -4 Bg 1335  
24 Bg 1185 -32 Bg 1217  
25 Bg 1045 -65 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 462 -28 Bg 490  
28 Bu 3017 47 Bu 2970  
29 Bu 2918 55 Bu 2863  
30 Bu 1470 13 Bu 1457  
31 Bu 1376 -2 Bu 1378  
32 Bu 1258 -33 Bu 1291  
33 Bu 1025 -27 Bu 1052  
34 Bu 791 -98 Bu 889  
35 Bu 586 -24 Bu 610  
36 Bu 248 -26 Bu 274  
The calculated vibrational frequencies were scaled by 0.962

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.