return to home page

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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3004 36 Ag 2968  
2 Ag 2912 56 Ag 2856  
3 Ag 1506 62 Ag 1444  
4 Ag 1386 -11 Ag 1397  
5 Ag 1273 -32 Ag 1305  
6 Ag 1109 -19 Ag 1128  
7 Ag 949 -66 Ag 1015  
8 Ag 783 -54 Ag 837  
9 Ag 412 -23 Ag 435  
10 Ag 375 -49 Ag 424  
11 Au 3001 31 Au 2970  
12 Au 2910 47 Au 2863  
13 Au 1491 42 Au 1449  
14 Au 1355 -14 Au 1369  
15 Au 1240 -16 Au 1256  
16 Au 1071 -65 Au 1136  
17 Au 1043 -43 Au 1086  
18 Au 840 -41 Au 881  
19 Au 224 -64 Au 288  
20 Bg 3003 35 Bg 2968  
21 Bg 2916 60 Bg 2856  
22 Bg 1492 33 Bg 1459  
23 Bg 1338 3 Bg 1335  
24 Bg 1195 -22 Bg 1217  
25 Bg 1046 -64 Bg 1110  
26 Bg 841 -12 Bg 853  
27 Bg 441 -49 Bg 490  
28 Bu 3006 36 Bu 2970  
29 Bu 2918 55 Bu 2863  
30 Bu 1502 45 Bu 1457  
31 Bu 1398 20 Bu 1378  
32 Bu 1263 -28 Bu 1291  
33 Bu 1030 -22 Bu 1052  
34 Bu 786 -103 Bu 889  
35 Bu 562 -48 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.9513

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.