return to home page

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

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

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2984 16 Ag 2968  
2 Ag 2875 19 Ag 2856  
3 Ag 1462 18 Ag 1444  
4 Ag 1387 -10 Ag 1397  
5 Ag 1289 -16 Ag 1305  
6 Ag 1114 -14 Ag 1128  
7 Ag 987 -28 Ag 1015  
8 Ag 820 -17 Ag 837  
9 Ag 423 -12 Ag 435  
10 Ag 401 -23 Ag 424  
11 Au 2982 12 Au 2970  
12 Au 2867 4 Au 2863  
13 Au 1449 -0 Au 1449  
14 Au 1355 -14 Au 1369  
15 Au 1244 -12 Au 1256  
16 Au 1109 -27 Au 1136  
17 Au 1078 -8 Au 1086  
18 Au 864 -17 Au 881  
19 Au 240 -48 Au 288  
20 Bg 2982 14 Bg 2968  
21 Bg 2877 21 Bg 2856  
22 Bg 1447 -12 Bg 1459  
23 Bg 1322 -13 Bg 1335  
24 Bg 1201 -16 Bg 1217  
25 Bg 1103 -7 Bg 1110  
26 Bg 839 -14 Bg 853  
27 Bg 471 -19 Bg 490  
28 Bu 2983 13 Bu 2970  
29 Bu 2884 21 Bu 2863  
30 Bu 1457 -0 Bu 1457  
31 Bu 1376 -2 Bu 1378  
32 Bu 1278 -13 Bu 1291  
33 Bu 1031 -21 Bu 1052  
34 Bu 862 -27 Bu 889  
35 Bu 590 -20 Bu 610  
36 Bu 259 -15 Bu 274  
The calculated vibrational frequencies were scaled by 0.9603

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.