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

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

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2999 31 Ag 2968  
2 Ag 2875 19 Ag 2856  
3 Ag 1412 -32 Ag 1444  
4 Ag 1366 -31 Ag 1397  
5 Ag 1276 -29 Ag 1305  
6 Ag 1095 -33 Ag 1128  
7 Ag 1005 -10 Ag 1015  
8 Ag 831 -6 Ag 837  
9 Ag 420 -15 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2997 27 Au 2970  
12 Au 2869 6 Au 2863  
13 Au 1397 -52 Au 1449  
14 Au 1333 -36 Au 1369  
15 Au 1230 -26 Au 1256  
16 Au 1131 -5 Au 1136  
17 Au 1058 -28 Au 1086  
18 Au 874 -7 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2997 29 Bg 2968  
21 Bg 2879 23 Bg 2856  
22 Bg 1394 -65 Bg 1459  
23 Bg 1291 -44 Bg 1335  
24 Bg 1184 -33 Bg 1217  
25 Bg 1114 4 Bg 1110  
26 Bg 830 -23 Bg 853  
27 Bg 470 -20 Bg 490  
28 Bu 2997 27 Bu 2970  
29 Bu 2883 20 Bu 2863  
30 Bu 1407 -50 Bu 1457  
31 Bu 1344 -34 Bu 1378  
32 Bu 1262 -29 Bu 1291  
33 Bu 1028 -24 Bu 1052  
34 Bu 878 -11 Bu 889  
35 Bu 582 -28 Bu 610  
36 Bu 257 -17 Bu 274  
The calculated vibrational frequencies were scaled by 0.965

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.