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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 2985 17 Ag 2968  
2 Ag 2871 15 Ag 2856  
3 Ag 1452 8 Ag 1444  
4 Ag 1381 -16 Ag 1397  
5 Ag 1288 -17 Ag 1305  
6 Ag 1107 -21 Ag 1128  
7 Ag 998 -17 Ag 1015  
8 Ag 829 -8 Ag 837  
9 Ag 419 -16 Ag 435  
10 Ag 401 -23 Ag 424  
11 Au 2983 13 Au 2970  
12 Au 2864 1 Au 2863  
13 Au 1438 -11 Au 1449  
14 Au 1348 -21 Au 1369  
15 Au 1242 -14 Au 1256  
16 Au 1127 -9 Au 1136  
17 Au 1072 -14 Au 1086  
18 Au 869 -12 Au 881  
19 Au 240 -48 Au 288  
20 Bg 2983 15 Bg 2968  
21 Bg 2875 19 Bg 2856  
22 Bg 1436 -23 Bg 1459  
23 Bg 1312 -23 Bg 1335  
24 Bg 1198 -19 Bg 1217  
25 Bg 1119 9 Bg 1110  
26 Bg 837 -16 Bg 853  
27 Bg 467 -23 Bg 490  
28 Bu 2984 14 Bu 2970  
29 Bu 2880 17 Bu 2863  
30 Bu 1446 -11 Bu 1457  
31 Bu 1367 -11 Bu 1378  
32 Bu 1275 -16 Bu 1291  
33 Bu 1031 -21 Bu 1052  
34 Bu 875 -14 Bu 889  
35 Bu 583 -27 Bu 610  
36 Bu 259 -15 Bu 274  
The calculated vibrational frequencies were scaled by 0.9567

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.