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

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

B3PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2978 10 Ag 2968  
2 Ag 2863 7 Ag 2856  
3 Ag 1430 -14 Ag 1444  
4 Ag 1367 -30 Ag 1397  
5 Ag 1281 -24 Ag 1305  
6 Ag 1101 -27 Ag 1128  
7 Ag 998 -17 Ag 1015  
8 Ag 830 -7 Ag 837  
9 Ag 419 -16 Ag 435  
10 Ag 395 -29 Ag 424  
11 Au 2976 6 Au 2970  
12 Au 2857 -6 Au 2863  
13 Au 1415 -34 Au 1449  
14 Au 1336 -33 Au 1369  
15 Au 1234 -22 Au 1256  
16 Au 1127 -9 Au 1136  
17 Au 1065 -21 Au 1086  
18 Au 867 -14 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2976 8 Bg 2968  
21 Bg 2868 12 Bg 2856  
22 Bg 1414 -45 Bg 1459  
23 Bg 1302 -33 Bg 1335  
24 Bg 1191 -26 Bg 1217  
25 Bg 1116 6 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 467 -23 Bg 490  
28 Bu 2977 7 Bu 2970  
29 Bu 2872 9 Bu 2863  
30 Bu 1424 -33 Bu 1457  
31 Bu 1353 -25 Bu 1378  
32 Bu 1270 -21 Bu 1291  
33 Bu 1029 -23 Bu 1052  
34 Bu 875 -14 Bu 889  
35 Bu 578 -32 Bu 610  
36 Bu 255 -19 Bu 274  
The calculated vibrational frequencies were scaled by 0.9614

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.