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)

mPW1PW91/3-21G*

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 3151 2992   24 Ag   2968  
2 Ag 3044 2891   35 Ag   2856  
3 Ag 1542 1464   20 Ag   1444  
4 Ag 1439 1366   -31 Ag   1397  
5 Ag 1335 1268   -37 Ag   1305  
6 Ag 1146 1088   -40 Ag   1128  
7 Ag 1020 968   -47 Ag   1015  
8 Ag 848 805   -32 Ag   837  
9 Ag 430 408   -27 Ag   435  
10 Ag 399 378   -46 Ag   424  
11 Au 3147 2989   19 Au   2970  
12 Au 3039 2886   23 Au   2863  
13 Au 1525 1448   -1 Au   1449  
14 Au 1402 1332   -37 Au   1369  
15 Au 1298 1233   -23 Au   1256  
16 Au 1126 1069   -67 Au   1136  
17 Au 1102 1046   -40 Au   1086  
18 Au 897 852   -29 Au   881  
19 Au 231 220   -68 Au   288  
20 Bg 3148 2989   21 Bg   2968  
21 Bg 3049 2895   39 Bg   2856  
22 Bg 1527 1450   -9 Bg   1459  
23 Bg 1384 1314   -21 Bg   1335  
24 Bg 1250 1187   -30 Bg   1217  
25 Bg 1111 1055   -55 Bg   1110  
26 Bg 879 835   -18 Bg   853  
27 Bg 467 444   -46 Bg   490  
28 Bu 3151 2992   22 Bu   2970  
29 Bu 3053 2899   36 Bu   2863  
30 Bu 1537 1459   2 Bu   1457  
31 Bu 1444 1371   -7 Bu   1378  
32 Bu 1326 1259   -32 Bu   1291  
33 Bu 1082 1028   -24 Bu   1052  
34 Bu 857 814   -75 Bu   889  
35 Bu 589 559   -51 Bu   610  
36 Bu 269 255   -19 Bu   274  
The calculated vibrational frequencies were scaled by 0.9496

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.