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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3033 65 Ag 2968  
2 Ag 2917 61 Ag 2856  
3 Ag 1477 33 Ag 1444  
4 Ag 1361 -36 Ag 1397  
5 Ag 1248 -57 Ag 1305  
6 Ag 1063 -65 Ag 1128  
7 Ag 977 -38 Ag 1015  
8 Ag 800 -37 Ag 837  
9 Ag 433 -2 Ag 435  
10 Ag 353 -71 Ag 424  
11 Au 3033 63 Au 2970  
12 Au 2919 56 Au 2863  
13 Au 1472 23 Au 1449  
14 Au 1338 -31 Au 1369  
15 Au 1193 -63 Au 1256  
16 Au 1112 -24 Au 1136  
17 Au 1024 -62 Au 1086  
18 Au 849 -32 Au 881  
19 Au 198 -90 Au 288  
20 Bg 3036 68 Bg 2968  
21 Bg 2920 64 Bg 2856  
22 Bg 1467 8 Bg 1459  
23 Bg 1294 -41 Bg 1335  
24 Bg 1155 -62 Bg 1217  
25 Bg 1111 1 Bg 1110  
26 Bg 819 -34 Bg 853  
27 Bg 428 -62 Bg 490  
28 Bu 3036 66 Bu 2970  
29 Bu 2919 56 Bu 2863  
30 Bu 1470 13 Bu 1457  
31 Bu 1357 -21 Bu 1378  
32 Bu 1224 -67 Bu 1291  
33 Bu 994 -58 Bu 1052  
34 Bu 859 -30 Bu 889  
35 Bu 551 -59 Bu 610  
36 Bu 253 -21 Bu 274  
The calculated vibrational frequencies were scaled by 0.8719

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.