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

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

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2995 27 Ag 2968  
2 Ag 2871 15 Ag 2856  
3 Ag 1405 -39 Ag 1444  
4 Ag 1362 -35 Ag 1397  
5 Ag 1273 -32 Ag 1305  
6 Ag 1089 -39 Ag 1128  
7 Ag 1009 -6 Ag 1015  
8 Ag 835 -2 Ag 837  
9 Ag 409 -26 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2993 23 Au 2970  
12 Au 2865 2 Au 2863  
13 Au 1388 -61 Au 1449  
14 Au 1329 -40 Au 1369  
15 Au 1228 -28 Au 1256  
16 Au 1141 5 Au 1136  
17 Au 1053 -33 Au 1086  
18 Au 876 -5 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2992 24 Bg 2968  
21 Bg 2875 19 Bg 2856  
22 Bg 1385 -74 Bg 1459  
23 Bg 1285 -50 Bg 1335  
24 Bg 1181 -36 Bg 1217  
25 Bg 1123 13 Bg 1110  
26 Bg 826 -27 Bg 853  
27 Bg 464 -26 Bg 490  
28 Bu 2993 23 Bu 2970  
29 Bu 2878 15 Bu 2863  
30 Bu 1398 -59 Bu 1457  
31 Bu 1338 -40 Bu 1378  
32 Bu 1259 -32 Bu 1291  
33 Bu 1025 -27 Bu 1052  
34 Bu 883 -6 Bu 889  
35 Bu 572 -38 Bu 610  
36 Bu 261 -13 Bu 274  
The calculated vibrational frequencies were scaled by 0.9612

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.