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

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

B3PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2988 20 Ag 2968  
2 Ag 2871 15 Ag 2856  
3 Ag 1430 -14 Ag 1444  
4 Ag 1368 -29 Ag 1397  
5 Ag 1283 -22 Ag 1305  
6 Ag 1100 -28 Ag 1128  
7 Ag 994 -21 Ag 1015  
8 Ag 824 -13 Ag 837  
9 Ag 418 -17 Ag 435  
10 Ag 399 -25 Ag 424  
11 Au 2986 16 Au 2970  
12 Au 2864 1 Au 2863  
13 Au 1417 -32 Au 1449  
14 Au 1336 -33 Au 1369  
15 Au 1235 -21 Au 1256  
16 Au 1117 -19 Au 1136  
17 Au 1063 -23 Au 1086  
18 Au 867 -14 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2986 18 Bg 2968  
21 Bg 2875 19 Bg 2856  
22 Bg 1415 -44 Bg 1459  
23 Bg 1302 -33 Bg 1335  
24 Bg 1194 -23 Bg 1217  
25 Bg 1106 -4 Bg 1110  
26 Bg 829 -24 Bg 853  
27 Bg 464 -26 Bg 490  
28 Bu 2987 17 Bu 2970  
29 Bu 2880 17 Bu 2863  
30 Bu 1424 -33 Bu 1457  
31 Bu 1351 -27 Bu 1378  
32 Bu 1272 -19 Bu 1291  
33 Bu 1027 -25 Bu 1052  
34 Bu 870 -19 Bu 889  
35 Bu 581 -29 Bu 610  
36 Bu 255 -19 Bu 274  
The calculated vibrational frequencies were scaled by 0.9631

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.