return to home page

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

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

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3005 37 Ag 2968  
2 Ag 2872 16 Ag 2856  
3 Ag 1399 -45 Ag 1444  
4 Ag 1352 -45 Ag 1397  
5 Ag 1270 -35 Ag 1305  
6 Ag 1087 -41 Ag 1128  
7 Ag 997 -18 Ag 1015  
8 Ag 826 -11 Ag 837  
9 Ag 421 -14 Ag 435  
10 Ag 407 -17 Ag 424  
11 Au 3004 34 Au 2970  
12 Au 2864 1 Au 2863  
13 Au 1383 -66 Au 1449  
14 Au 1321 -48 Au 1369  
15 Au 1222 -34 Au 1256  
16 Au 1107 -29 Au 1136  
17 Au 1053 -33 Au 1086  
18 Au 868 -13 Au 881  
19 Au 238 -50 Au 288  
20 Bg 3003 35 Bg 2968  
21 Bg 2875 19 Bg 2856  
22 Bg 1382 -77 Bg 1459  
23 Bg 1283 -52 Bg 1335  
24 Bg 1177 -40 Bg 1217  
25 Bg 1088 -22 Bg 1110  
26 Bg 826 -27 Bg 853  
27 Bg 470 -20 Bg 490  
28 Bu 3003 33 Bu 2970  
29 Bu 2880 17 Bu 2863  
30 Bu 1393 -64 Bu 1457  
31 Bu 1335 -43 Bu 1378  
32 Bu 1256 -35 Bu 1291  
33 Bu 1026 -26 Bu 1052  
34 Bu 867 -22 Bu 889  
35 Bu 580 -30 Bu 610  
36 Bu 262 -12 Bu 274  
The calculated vibrational frequencies were scaled by 0.9942

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.