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Compare vibrational frequencies in CCCBDB for C4H4Se (selenophene)

MP2=FULL/TZVP

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 A1 3293 3137   17 A1   3120  
2 A1 3252 3098   14 A1   3084  
3 A1 1456 1387   -36 A1   1423  
4 A1 1386 1321   -27 A1   1348  
5 A1 1115 1062   -18 A1   1080  
6 A1 1060 1010   -5 A1   1015  
7 A1 792 754   -10 A1   764  
8 A1 465 443   -14 A1   457  
9 A2 707 674   -241 A2   915  
10 A2 598 569   -126 A2   695  
11 A2 232 221   -314 A2   535  
12 B1 781 744   -127 B1   871  
13 B1 684 652   -34 B1   686  
14 B1 385 366   -29 B1   395  
15 B2 3290 3135   15 B2   3120  
16 B2 3238 3085   33 B2   3052  
17 B2 1541 1468   -46 B2   1514  
18 B2 1287 1226   -22 B2   1248  
19 B2 1116 1063    B2      
20 B2 844 804   -21 B2   825  
21 B2 649 618   -7 B2   625  
The calculated vibrational frequencies were scaled by 0.9527

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.