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Compare vibrational frequencies in CCCBDB for C4H4Se (selenophene)

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 A1 3257 3144   24 A1   3120  
2 A1 3212 3100   16 A1   3084  
3 A1 1408 1359   -64 A1   1423  
4 A1 1356 1309   -39 A1   1348  
5 A1 1117 1078   -2 A1   1080  
6 A1 1020 985   -30 A1   1015  
7 A1 741 716   -48 A1   764  
8 A1 447 432   -25 A1   457  
9 A2 804 777   -138 A2   915  
10 A2 589 569   -126 A2   695  
11 A2 441 426   -109 A2   535  
12 B1 759 733   -138 B1   871  
13 B1 630 609   -77 B1   686  
14 B1 372 359   -36 B1   395  
15 B2 3251 3139   19 B2   3120  
16 B2 3192 3081   29 B2   3052  
17 B2 1493 1441   -73 B2   1514  
18 B2 1275 1231   -17 B2   1248  
19 B2 1112 1073    B2      
20 B2 840 811   -14 B2   825  
21 B2 591 571   -54 B2   625  
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.