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

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

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2985 17 Ag 2968  
2 Ag 2873 17 Ag 2856  
3 Ag 1433 -11 Ag 1444  
4 Ag 1369 -28 Ag 1397  
5 Ag 1283 -22 Ag 1305  
6 Ag 1105 -23 Ag 1128  
7 Ag 1003 -12 Ag 1015  
8 Ag 831 -6 Ag 837  
9 Ag 419 -16 Ag 435  
10 Ag 395 -29 Ag 424  
11 Au 2983 13 Au 2970  
12 Au 2867 4 Au 2863  
13 Au 1420 -29 Au 1449  
14 Au 1338 -31 Au 1369  
15 Au 1238 -18 Au 1256  
16 Au 1130 -6 Au 1136  
17 Au 1065 -21 Au 1086  
18 Au 872 -9 Au 881  
19 Au 238 -50 Au 288  
20 Bg 2983 15 Bg 2968  
21 Bg 2879 23 Bg 2856  
22 Bg 1419 -40 Bg 1459  
23 Bg 1307 -28 Bg 1335  
24 Bg 1194 -23 Bg 1217  
25 Bg 1120 10 Bg 1110  
26 Bg 832 -21 Bg 853  
27 Bg 470 -20 Bg 490  
28 Bu 2984 14 Bu 2970  
29 Bu 2883 20 Bu 2863  
30 Bu 1427 -30 Bu 1457  
31 Bu 1355 -23 Bu 1378  
32 Bu 1271 -20 Bu 1291  
33 Bu 1031 -21 Bu 1052  
34 Bu 876 -13 Bu 889  
35 Bu 582 -28 Bu 610  
36 Bu 252 -22 Bu 274  
The calculated vibrational frequencies were scaled by 0.9592

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.