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

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

mPW1PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2977 9 Ag 2968  
2 Ag 2863 7 Ag 2856  
3 Ag 1429 -15 Ag 1444  
4 Ag 1368 -29 Ag 1397  
5 Ag 1281 -24 Ag 1305  
6 Ag 1101 -27 Ag 1128  
7 Ag 1002 -13 Ag 1015  
8 Ag 833 -4 Ag 837  
9 Ag 418 -17 Ag 435  
10 Ag 395 -29 Ag 424  
11 Au 2975 5 Au 2970  
12 Au 2857 -6 Au 2863  
13 Au 1413 -36 Au 1449  
14 Au 1336 -33 Au 1369  
15 Au 1235 -21 Au 1256  
16 Au 1135 -1 Au 1136  
17 Au 1065 -21 Au 1086  
18 Au 869 -12 Au 881  
19 Au 236 -52 Au 288  
20 Bg 2975 7 Bg 2968  
21 Bg 2867 11 Bg 2856  
22 Bg 1412 -47 Bg 1459  
23 Bg 1301 -34 Bg 1335  
24 Bg 1191 -26 Bg 1217  
25 Bg 1124 14 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 466 -24 Bg 490  
28 Bu 2976 6 Bu 2970  
29 Bu 2872 9 Bu 2863  
30 Bu 1422 -35 Bu 1457  
31 Bu 1352 -26 Bu 1378  
32 Bu 1270 -21 Bu 1291  
33 Bu 1029 -23 Bu 1052  
34 Bu 880 -9 Bu 889  
35 Bu 576 -34 Bu 610  
36 Bu 255 -19 Bu 274  
The calculated vibrational frequencies were scaled by 0.9547

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.