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Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

HF/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 A' 3416 3076   10 A'   3066  
2 A' 3287 2960   2 A'   2958  
3 A' 3250 2927   11 A'   2916  
4 A' 3229 2907   5 A'   2902  
5 A' 3199 2881   29 A'   2852  
6 A' 1817 1636   20 A'   1616  
7 A' 1663 1498   31 A'   1467  
8 A' 1640 1477   28 A'   1449  
9 A' 1473 1326   24 A'   1302  
10 A' 1354 1219   -65 A'   1284  
11 A' 1240 1116   -97 A'   1213  
12 A' 1193 1074   26 A'   1048  
13 A' 1049 944   -20 A'   964  
14 A' 960 864   -98 A'   962  
15 A' 890 801   -103 A'   904  
16 A' 799 720   28 A'   692  
17 A' 695 625   22 A'   603  
18 A' 119 107   -147 A'   254  
19 A" 3382 3045   6 A"   3039  
20 A" 3247 2923   -44 A"   2967  
21 A" 3201 2882   -45 A"   2927  
22 A" 1649 1484   17 A"   1467  
23 A" 1514 1363   -69 A"   1432  
24 A" 1465 1319   -37 A"   1356  
25 A" 1441 1298   -4 A"   1302  
26 A" 1356 1221   -76 A"   1297  
27 A" 1271 1145   -62 A"   1207  
28 A" 1143 1029   -84 A"   1113  
29 A" 1100 990   -92 A"   1082  
30 A" 1000 900   -37 A"   937  
31 A" 971 874   74 A"   800  
32 A" 850 765   63 A"   702  
33 A" 423 381   -6 A"   387  
The calculated vibrational frequencies were scaled by 0.9004

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.