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

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

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3002 34 Ag 2968  
2 Ag 2889 33 Ag 2856  
3 Ag 1453 9 Ag 1444  
4 Ag 1357 -40 Ag 1397  
5 Ag 1264 -41 Ag 1305  
6 Ag 1102 -26 Ag 1128  
7 Ag 988 -27 Ag 1015  
8 Ag 798 -39 Ag 837  
9 Ag 408 -27 Ag 435  
10 Ag 383 -41 Ag 424  
11 Au 2999 29 Au 2970  
12 Au 2884 21 Au 2863  
13 Au 1441 -8 Au 1449  
14 Au 1331 -38 Au 1369  
15 Au 1226 -30 Au 1256  
16 Au 1083 -53 Au 1136  
17 Au 1053 -33 Au 1086  
18 Au 868 -13 Au 881  
19 Au 228 -60 Au 288  
20 Bg 3000 32 Bg 2968  
21 Bg 2894 38 Bg 2856  
22 Bg 1443 -16 Bg 1459  
23 Bg 1317 -18 Bg 1335  
24 Bg 1178 -39 Bg 1217  
25 Bg 1061 -49 Bg 1110  
26 Bg 829 -24 Bg 853  
27 Bg 456 -34 Bg 490  
28 Bu 3002 32 Bu 2970  
29 Bu 2897 34 Bu 2863  
30 Bu 1451 -6 Bu 1457  
31 Bu 1361 -17 Bu 1378  
32 Bu 1252 -39 Bu 1291  
33 Bu 1020 -32 Bu 1052  
34 Bu 806 -83 Bu 889  
35 Bu 576 -34 Bu 610  
36 Bu 247 -27 Bu 274  
The calculated vibrational frequencies were scaled by 0.9466

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.