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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3023 55 Ag 2968  
2 Ag 2899 43 Ag 2856  
3 Ag 1445 1 Ag 1444  
4 Ag 1334 -63 Ag 1397  
5 Ag 1232 -73 Ag 1305  
6 Ag 1048 -80 Ag 1128  
7 Ag 959 -56 Ag 1015  
8 Ag 793 -44 Ag 837  
9 Ag 423 -12 Ag 435  
10 Ag 352 -72 Ag 424  
11 Au 3022 52 Au 2970  
12 Au 2900 37 Au 2863  
13 Au 1439 -10 Au 1449  
14 Au 1306 -63 Au 1369  
15 Au 1175 -81 Au 1256  
16 Au 1081 -55 Au 1136  
17 Au 1008 -78 Au 1086  
18 Au 840 -41 Au 881  
19 Au 201 -87 Au 288  
20 Bg 3025 57 Bg 2968  
21 Bg 2905 49 Bg 2856  
22 Bg 1436 -23 Bg 1459  
23 Bg 1262 -73 Bg 1335  
24 Bg 1137 -80 Bg 1217  
25 Bg 1081 -29 Bg 1110  
26 Bg 808 -45 Bg 853  
27 Bg 417 -73 Bg 490  
28 Bu 3026 56 Bu 2970  
29 Bu 2904 41 Bu 2863  
30 Bu 1439 -18 Bu 1457  
31 Bu 1334 -44 Bu 1378  
32 Bu 1210 -81 Bu 1291  
33 Bu 980 -72 Bu 1052  
34 Bu 850 -39 Bu 889  
35 Bu 538 -72 Bu 610  
36 Bu 253 -21 Bu 274  
The calculated vibrational frequencies were scaled by 0.883

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.