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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3031 63 Ag 2968  
2 Ag 2909 53 Ag 2856  
3 Ag 1452 8 Ag 1444  
4 Ag 1342 -55 Ag 1397  
5 Ag 1238 -67 Ag 1305  
6 Ag 1053 -75 Ag 1128  
7 Ag 964 -51 Ag 1015  
8 Ag 797 -40 Ag 837  
9 Ag 427 -8 Ag 435  
10 Ag 351 -73 Ag 424  
11 Au 3030 60 Au 2970  
12 Au 2909 46 Au 2863  
13 Au 1446 -3 Au 1449  
14 Au 1313 -56 Au 1369  
15 Au 1181 -75 Au 1256  
16 Au 1087 -49 Au 1136  
17 Au 1012 -74 Au 1086  
18 Au 844 -37 Au 881  
19 Au 201 -87 Au 288  
20 Bg 3033 65 Bg 2968  
21 Bg 2914 58 Bg 2856  
22 Bg 1443 -16 Bg 1459  
23 Bg 1270 -65 Bg 1335  
24 Bg 1141 -76 Bg 1217  
25 Bg 1088 -22 Bg 1110  
26 Bg 812 -41 Bg 853  
27 Bg 425 -65 Bg 490  
28 Bu 3035 65 Bu 2970  
29 Bu 2914 51 Bu 2863  
30 Bu 1446 -11 Bu 1457  
31 Bu 1341 -37 Bu 1378  
32 Bu 1213 -78 Bu 1291  
33 Bu 986 -66 Bu 1052  
34 Bu 854 -35 Bu 889  
35 Bu 544 -66 Bu 610  
36 Bu 250 -24 Bu 274  
The calculated vibrational frequencies were scaled by 0.8789

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.