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Compare vibrational frequencies in CCCBDB for C5H8 (1,4-Pentadiene)

HF/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 A 3387 3057   -23 A   3080 A1
2 A 3326 3002   -10 A   3012 A1
3 A 3308 2986   -26 A   3012 A1
4 A 3197 2886   -14 A   2900 A1
5 A 1863 1681   37 A   1644 A1
6 A 1639 1480   47 A   1433 A1
7 A 1614 1457   44 A   1413 A1
8 A 1461 1318   23 A   1295 A1
9 A 1400 1263   0 A   1263 A2
10 A 1208 1091   -29 A   1120 A1
11 A 1159 1046   51 A   995 A2
12 A 1115 1006   88 A   918 A2
13 A 991 894   18 A   876 A1
14 A 739 667   105 A   562 A2
15 A 410 370   -51 A   421 A1
16 A 336 303   166 A   137 A2
17 A 91 82   -20 A   102 A1
18 A 3387 3057   -23 B   3080 B1
19 A 3325 3001   -11 B   3012 B1
20 A 3309 2987   -25 B   3012 B1
21 A 3235 2920   -62 B   2982 B2
22 A 1847 1668   28 B   1640 B1
23 A 1611 1454   41 B   1413 B1
24 A 1468 1325   11 B   1314 B1
25 A 1456 1314   34 B   1280 B1
26 A 1284 1159   99 B   1060 B1
27 A 1167 1053   58 B   995 B1
28 A 1113 1005   10 B   995 B2
29 A 1023 924   4 B   920 B2
30 A 986 890   130 B   760 B2
31 A 680 614   -107 B   721 B2
32 A 499 450   29 B   421 B1
33 A 101 91   -240 B   331 B2
The calculated vibrational frequencies were scaled by 0.9026

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.