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

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

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2985 17 Ag 2968  
2 Ag 2870 14 Ag 2856  
3 Ag 1441 -3 Ag 1444  
4 Ag 1377 -20 Ag 1397  
5 Ag 1292 -13 Ag 1305  
6 Ag 1106 -22 Ag 1128  
7 Ag 999 -16 Ag 1015  
8 Ag 828 -9 Ag 837  
9 Ag 418 -17 Ag 435  
10 Ag 402 -22 Ag 424  
11 Au 2983 13 Au 2970  
12 Au 2862 -1 Au 2863  
13 Au 1427 -22 Au 1449  
14 Au 1344 -25 Au 1369  
15 Au 1244 -12 Au 1256  
16 Au 1127 -9 Au 1136  
17 Au 1070 -16 Au 1086  
18 Au 869 -12 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2983 15 Bg 2968  
21 Bg 2873 17 Bg 2856  
22 Bg 1425 -34 Bg 1459  
23 Bg 1310 -25 Bg 1335  
24 Bg 1203 -14 Bg 1217  
25 Bg 1117 7 Bg 1110  
26 Bg 833 -20 Bg 853  
27 Bg 464 -26 Bg 490  
28 Bu 2984 14 Bu 2970  
29 Bu 2878 15 Bu 2863  
30 Bu 1435 -22 Bu 1457  
31 Bu 1360 -18 Bu 1378  
32 Bu 1280 -11 Bu 1291  
33 Bu 1031 -21 Bu 1052  
34 Bu 876 -13 Bu 889  
35 Bu 582 -28 Bu 610  
36 Bu 259 -15 Bu 274  
The calculated vibrational frequencies were scaled by 0.9544

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.