return to home page

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

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

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3003 35 Ag 2968  
2 Ag 2900 44 Ag 2856  
3 Ag 1470 26 Ag 1444  
4 Ag 1372 -25 Ag 1397  
5 Ag 1272 -33 Ag 1305  
6 Ag 1091 -37 Ag 1128  
7 Ag 968 -47 Ag 1015  
8 Ag 804 -33 Ag 837  
9 Ag 409 -26 Ag 435  
10 Ag 379 -45 Ag 424  
11 Au 2999 29 Au 2970  
12 Au 2895 32 Au 2863  
13 Au 1455 6 Au 1449  
14 Au 1337 -32 Au 1369  
15 Au 1237 -19 Au 1256  
16 Au 1065 -71 Au 1136  
17 Au 1050 -36 Au 1086  
18 Au 852 -29 Au 881  
19 Au 221 -67 Au 288  
20 Bg 3000 32 Bg 2968  
21 Bg 2904 48 Bg 2856  
22 Bg 1457 -2 Bg 1459  
23 Bg 1319 -16 Bg 1335  
24 Bg 1191 -26 Bg 1217  
25 Bg 1051 -59 Bg 1110  
26 Bg 837 -16 Bg 853  
27 Bg 446 -44 Bg 490  
28 Bu 3002 32 Bu 2970  
29 Bu 2909 46 Bu 2863  
30 Bu 1466 9 Bu 1457  
31 Bu 1377 -1 Bu 1378  
32 Bu 1263 -28 Bu 1291  
33 Bu 1031 -21 Bu 1052  
34 Bu 813 -76 Bu 889  
35 Bu 561 -49 Bu 610  
36 Bu 254 -20 Bu 274  
The calculated vibrational frequencies were scaled by 0.9594

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.