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

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

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2979 11 Ag 2968  
2 Ag 2878 22 Ag 2856  
3 Ag 1451 7 Ag 1444  
4 Ag 1397 -0 Ag 1397  
5 Ag 1295 -10 Ag 1305  
6 Ag 1113 -15 Ag 1128  
7 Ag 1010 -5 Ag 1015  
8 Ag 828 -9 Ag 837  
9 Ag 425 -10 Ag 435  
10 Ag 411 -13 Ag 424  
11 Au 2977 7 Au 2970  
12 Au 2871 8 Au 2863  
13 Au 1437 -12 Au 1449  
14 Au 1362 -7 Au 1369  
15 Au 1243 -13 Au 1256  
16 Au 1142 6 Au 1136  
17 Au 1070 -16 Au 1086  
18 Au 870 -11 Au 881  
19 Au 236 -52 Au 288  
20 Bg 2977 9 Bg 2968  
21 Bg 2879 23 Bg 2856  
22 Bg 1433 -26 Bg 1459  
23 Bg 1314 -21 Bg 1335  
24 Bg 1203 -14 Bg 1217  
25 Bg 1128 18 Bg 1110  
26 Bg 838 -15 Bg 853  
27 Bg 445 -45 Bg 490  
28 Bu 2979 9 Bu 2970  
29 Bu 2884 21 Bu 2863  
30 Bu 1446 -11 Bu 1457  
31 Bu 1369 -9 Bu 1378  
32 Bu 1285 -6 Bu 1291  
33 Bu 1034 -18 Bu 1052  
34 Bu 883 -6 Bu 889  
35 Bu 590 -20 Bu 610  
36 Bu 268 -6 Bu 274  
The calculated vibrational frequencies were scaled by 0.9541

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.