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

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

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3017 49 Ag 2968  
2 Ag 2903 47 Ag 2856  
3 Ag 1461 17 Ag 1444  
4 Ag 1364 -33 Ag 1397  
5 Ag 1270 -35 Ag 1305  
6 Ag 1107 -21 Ag 1128  
7 Ag 988 -27 Ag 1015  
8 Ag 797 -40 Ag 837  
9 Ag 411 -24 Ag 435  
10 Ag 384 -40 Ag 424  
11 Au 3014 44 Au 2970  
12 Au 2898 35 Au 2863  
13 Au 1449 0 Au 1449  
14 Au 1337 -32 Au 1369  
15 Au 1232 -24 Au 1256  
16 Au 1081 -55 Au 1136  
17 Au 1055 -31 Au 1086  
18 Au 869 -12 Au 881  
19 Au 229 -59 Au 288  
20 Bg 3015 47 Bg 2968  
21 Bg 2908 52 Bg 2856  
22 Bg 1451 -8 Bg 1459  
23 Bg 1324 -11 Bg 1335  
24 Bg 1184 -33 Bg 1217  
25 Bg 1057 -53 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 458 -32 Bg 490  
28 Bu 3017 47 Bu 2970  
29 Bu 2912 49 Bu 2863  
30 Bu 1459 2 Bu 1457  
31 Bu 1368 -10 Bu 1378  
32 Bu 1257 -34 Bu 1291  
33 Bu 1025 -27 Bu 1052  
34 Bu 804 -85 Bu 889  
35 Bu 580 -30 Bu 610  
36 Bu 248 -26 Bu 274  
The calculated vibrational frequencies were scaled by 0.9577

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.