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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3030 62 Ag 2968  
2 Ag 2906 50 Ag 2856  
3 Ag 1460 16 Ag 1444  
4 Ag 1339 -58 Ag 1397  
5 Ag 1237 -68 Ag 1305  
6 Ag 1052 -76 Ag 1128  
7 Ag 946 -69 Ag 1015  
8 Ag 786 -51 Ag 837  
9 Ag 426 -9 Ag 435  
10 Ag 347 -77 Ag 424  
11 Au 3029 59 Au 2970  
12 Au 2907 44 Au 2863  
13 Au 1455 6 Au 1449  
14 Au 1310 -59 Au 1369  
15 Au 1180 -76 Au 1256  
16 Au 1062 -74 Au 1136  
17 Au 1011 -75 Au 1086  
18 Au 834 -47 Au 881  
19 Au 198 -90 Au 288  
20 Bg 3032 64 Bg 2968  
21 Bg 2912 56 Bg 2856  
22 Bg 1452 -7 Bg 1459  
23 Bg 1271 -64 Bg 1335  
24 Bg 1139 -78 Bg 1217  
25 Bg 1070 -40 Bg 1110  
26 Bg 811 -42 Bg 853  
27 Bg 424 -66 Bg 490  
28 Bu 3034 64 Bu 2970  
29 Bu 2911 48 Bu 2863  
30 Bu 1454 -3 Bu 1457  
31 Bu 1343 -35 Bu 1378  
32 Bu 1213 -78 Bu 1291  
33 Bu 984 -68 Bu 1052  
34 Bu 839 -50 Bu 889  
35 Bu 545 -65 Bu 610  
36 Bu 248 -26 Bu 274  
The calculated vibrational frequencies were scaled by 0.8924

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.