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

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

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2975 7 Ag 2968  
2 Ag 2869 13 Ag 2856  
3 Ag 1442 -2 Ag 1444  
4 Ag 1368 -29 Ag 1397  
5 Ag 1281 -24 Ag 1305  
6 Ag 1107 -21 Ag 1128  
7 Ag 983 -32 Ag 1015  
8 Ag 815 -22 Ag 837  
9 Ag 423 -12 Ag 435  
10 Ag 396 -28 Ag 424  
11 Au 2973 3 Au 2970  
12 Au 2862 -1 Au 2863  
13 Au 1431 -18 Au 1449  
14 Au 1340 -29 Au 1369  
15 Au 1237 -19 Au 1256  
16 Au 1096 -40 Au 1136  
17 Au 1068 -18 Au 1086  
18 Au 861 -20 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2973 5 Bg 2968  
21 Bg 2874 18 Bg 2856  
22 Bg 1430 -29 Bg 1459  
23 Bg 1315 -20 Bg 1335  
24 Bg 1195 -22 Bg 1217  
25 Bg 1090 -20 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 474 -16 Bg 490  
28 Bu 2975 5 Bu 2970  
29 Bu 2879 16 Bu 2863  
30 Bu 1438 -19 Bu 1457  
31 Bu 1362 -16 Bu 1378  
32 Bu 1270 -21 Bu 1291  
33 Bu 1028 -24 Bu 1052  
34 Bu 853 -36 Bu 889  
35 Bu 591 -19 Bu 610  
36 Bu 252 -22 Bu 274  
The calculated vibrational frequencies were scaled by 0.9651

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.