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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2992 24 Ag 2968  
2 Ag 2898 42 Ag 2856  
3 Ag 1497 53 Ag 1444  
4 Ag 1406 9 Ag 1397  
5 Ag 1295 -10 Ag 1305  
6 Ag 1143 15 Ag 1128  
7 Ag 1011 -4 Ag 1015  
8 Ag 809 -28 Ag 837  
9 Ag 409 -26 Ag 435  
10 Ag 375 -49 Ag 424  
11 Au 2987 17 Au 2970  
12 Au 2889 26 Au 2863  
13 Au 1485 36 Au 1449  
14 Au 1378 9 Au 1369  
15 Au 1253 -3 Au 1256  
16 Au 1142 6 Au 1136  
17 Au 1091 5 Au 1086  
18 Au 884 3 Au 881  
19 Au 224 -64 Au 288  
20 Bg 2990 22 Bg 2968  
21 Bg 2891 35 Bg 2856  
22 Bg 1482 23 Bg 1459  
23 Bg 1354 19 Bg 1335  
24 Bg 1210 -7 Bg 1217  
25 Bg 1122 12 Bg 1110  
26 Bg 850 -3 Bg 853  
27 Bg 469 -21 Bg 490  
28 Bu 2994 24 Bu 2970  
29 Bu 2899 36 Bu 2863  
30 Bu 1492 35 Bu 1457  
31 Bu 1400 22 Bu 1378  
32 Bu 1287 -4 Bu 1291  
33 Bu 1033 -19 Bu 1052  
34 Bu 841 -48 Bu 889  
35 Bu 600 -10 Bu 610  
36 Bu 244 -30 Bu 274  
The calculated vibrational frequencies were scaled by 0.9125

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.