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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3026 58 Ag 2968  
2 Ag 2902 46 Ag 2856  
3 Ag 1451 7 Ag 1444  
4 Ag 1338 -59 Ag 1397  
5 Ag 1236 -69 Ag 1305  
6 Ag 1050 -78 Ag 1128  
7 Ag 957 -58 Ag 1015  
8 Ag 792 -45 Ag 837  
9 Ag 426 -9 Ag 435  
10 Ag 350 -74 Ag 424  
11 Au 3025 55 Au 2970  
12 Au 2903 40 Au 2863  
13 Au 1446 -3 Au 1449  
14 Au 1309 -60 Au 1369  
15 Au 1179 -77 Au 1256  
16 Au 1075 -61 Au 1136  
17 Au 1010 -76 Au 1086  
18 Au 839 -42 Au 881  
19 Au 201 -87 Au 288  
20 Bg 3028 60 Bg 2968  
21 Bg 2907 51 Bg 2856  
22 Bg 1443 -16 Bg 1459  
23 Bg 1267 -68 Bg 1335  
24 Bg 1139 -78 Bg 1217  
25 Bg 1078 -32 Bg 1110  
26 Bg 810 -43 Bg 853  
27 Bg 424 -66 Bg 490  
28 Bu 3030 60 Bu 2970  
29 Bu 2907 44 Bu 2863  
30 Bu 1446 -11 Bu 1457  
31 Bu 1339 -39 Bu 1378  
32 Bu 1212 -79 Bu 1291  
33 Bu 984 -68 Bu 1052  
34 Bu 848 -41 Bu 889  
35 Bu 543 -67 Bu 610  
36 Bu 249 -25 Bu 274  
The calculated vibrational frequencies were scaled by 0.885

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.