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

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

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3032 64 Ag 2968  
2 Ag 2927 71 Ag 2856  
3 Ag 1446 2 Ag 1444  
4 Ag 1355 -42 Ag 1397  
5 Ag 1257 -48 Ag 1305  
6 Ag 1101 -27 Ag 1128  
7 Ag 978 -37 Ag 1015  
8 Ag 778 -59 Ag 837  
9 Ag 407 -28 Ag 435  
10 Ag 374 -50 Ag 424  
11 Au 3025 55 Au 2970  
12 Au 2922 59 Au 2863  
13 Au 1436 -13 Au 1449  
14 Au 1332 -37 Au 1369  
15 Au 1212 -44 Au 1256  
16 Au 1072 -64 Au 1136  
17 Au 1054 -32 Au 1086  
18 Au 857 -24 Au 881  
19 Au 221 -67 Au 288  
20 Bg 3030 62 Bg 2968  
21 Bg 2929 73 Bg 2856  
22 Bg 1434 -25 Bg 1459  
23 Bg 1315 -20 Bg 1335  
24 Bg 1170 -47 Bg 1217  
25 Bg 1051 -59 Bg 1110  
26 Bg 824 -29 Bg 853  
27 Bg 452 -38 Bg 490  
28 Bu 3036 66 Bu 2970  
29 Bu 2933 70 Bu 2863  
30 Bu 1441 -16 Bu 1457  
31 Bu 1358 -20 Bu 1378  
32 Bu 1243 -48 Bu 1291  
33 Bu 1009 -43 Bu 1052  
34 Bu 793 -96 Bu 889  
35 Bu 570 -40 Bu 610  
36 Bu 245 -29 Bu 274  
The calculated vibrational frequencies were scaled by 0.9684

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.