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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3015 47 Ag 2968  
2 Ag 2904 48 Ag 2856  
3 Ag 1467 23 Ag 1444  
4 Ag 1374 -23 Ag 1397  
5 Ag 1269 -36 Ag 1305  
6 Ag 1087 -41 Ag 1128  
7 Ag 964 -51 Ag 1015  
8 Ag 802 -35 Ag 837  
9 Ag 415 -20 Ag 435  
10 Ag 384 -40 Ag 424  
11 Au 3013 43 Au 2970  
12 Au 2898 35 Au 2863  
13 Au 1452 3 Au 1449  
14 Au 1334 -35 Au 1369  
15 Au 1236 -20 Au 1256  
16 Au 1048 -88 Au 1136  
17 Au 1040 -46 Au 1086  
18 Au 848 -33 Au 881  
19 Au 223 -65 Au 288  
20 Bg 3013 45 Bg 2968  
21 Bg 2909 53 Bg 2856  
22 Bg 1455 -4 Bg 1459  
23 Bg 1312 -23 Bg 1335  
24 Bg 1188 -29 Bg 1217  
25 Bg 1028 -82 Bg 1110  
26 Bg 833 -20 Bg 853  
27 Bg 444 -46 Bg 490  
28 Bu 3015 45 Bu 2970  
29 Bu 2913 50 Bu 2863  
30 Bu 1462 5 Bu 1457  
31 Bu 1374 -4 Bu 1378  
32 Bu 1262 -29 Bu 1291  
33 Bu 1031 -21 Bu 1052  
34 Bu 808 -81 Bu 889  
35 Bu 559 -51 Bu 610  
36 Bu 259 -15 Bu 274  
The calculated vibrational frequencies were scaled by 0.9909

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.