return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

MP2/SDD

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3142 3033   65 Ag   2968  
2 Ag 3033 2928   72 Ag   2856  
3 Ag 1517 1465   21 Ag   1444  
4 Ag 1409 1360   -37 Ag   1397  
5 Ag 1298 1253   -52 Ag   1305  
6 Ag 1152 1112   -16 Ag   1128  
7 Ag 1003 968   -47 Ag   1015  
8 Ag 776 749   -88 Ag   837  
9 Ag 412 398   -37 Ag   435  
10 Ag 390 376   -48 Ag   424  
11 Au 3140 3031   61 Au   2970  
12 Au 3031 2926   63 Au   2863  
13 Au 1508 1456   7 Au   1449  
14 Au 1384 1336   -33 Au   1369  
15 Au 1252 1209   -47 Au   1256  
16 Au 1111 1072   -64 Au   1136  
17 Au 1071 1034   -52 Au   1086  
18 Au 872 842   -39 Au   881  
19 Au 233 225   -63 Au   288  
20 Bg 3144 3035   67 Bg   2968  
21 Bg 3035 2929   73 Bg   2856  
22 Bg 1506 1453   -6 Bg   1459  
23 Bg 1368 1320   -15 Bg   1335  
24 Bg 1200 1159   -58 Bg   1217  
25 Bg 1067 1030   -80 Bg   1110  
26 Bg 847 818   -35 Bg   853  
27 Bg 461 445   -45 Bg   490  
28 Bu 3146 3037   67 Bu   2970  
29 Bu 3036 2930   67 Bu   2863  
30 Bu 1512 1459   2 Bu   1457  
31 Bu 1417 1368   -10 Bu   1378  
32 Bu 1278 1233   -58 Bu   1291  
33 Bu 1042 1006   -46 Bu   1052  
34 Bu 782 755   -134 Bu   889  
35 Bu 588 567   -43 Bu   610  
36 Bu 257 248   -26 Bu   274  
The calculated vibrational frequencies were scaled by 0.9653

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.