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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3008 40 Ag 2968  
2 Ag 2905 49 Ag 2856  
3 Ag 1472 28 Ag 1444  
4 Ag 1374 -23 Ag 1397  
5 Ag 1274 -31 Ag 1305  
6 Ag 1094 -34 Ag 1128  
7 Ag 974 -41 Ag 1015  
8 Ag 810 -27 Ag 837  
9 Ag 410 -25 Ag 435  
10 Ag 380 -44 Ag 424  
11 Au 3004 34 Au 2970  
12 Au 2901 38 Au 2863  
13 Au 1456 7 Au 1449  
14 Au 1339 -30 Au 1369  
15 Au 1240 -16 Au 1256  
16 Au 1076 -60 Au 1136  
17 Au 1052 -34 Au 1086  
18 Au 856 -25 Au 881  
19 Au 221 -67 Au 288  
20 Bg 3005 37 Bg 2968  
21 Bg 2910 54 Bg 2856  
22 Bg 1458 -1 Bg 1459  
23 Bg 1321 -14 Bg 1335  
24 Bg 1194 -23 Bg 1217  
25 Bg 1061 -49 Bg 1110  
26 Bg 839 -14 Bg 853  
27 Bg 446 -44 Bg 490  
28 Bu 3008 38 Bu 2970  
29 Bu 2914 51 Bu 2863  
30 Bu 1467 10 Bu 1457  
31 Bu 1379 1 Bu 1378  
32 Bu 1266 -25 Bu 1291  
33 Bu 1033 -19 Bu 1052  
34 Bu 819 -70 Bu 889  
35 Bu 562 -48 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.9546

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.