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

BLYP/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 3146 3126   46 A   3080 A1
2 A 3075 3055   43 A   3012 A1
3 A 3066 3046   34 A   3012 A1
4 A 2954 2934   34 A   2900 A1
5 A 1662 1651   7 A   1644 A1
6 A 1493 1483   50 A   1433 A1
7 A 1469 1459   46 A   1413 A1
8 A 1323 1314   19 A   1295 A1
9 A 1267 1259   -4 A   1263 A2
10 A 1081 1073   -47 A   1120 A1
11 A 1010 1004   9 A   995 A2
12 A 923 917   -1 A   918 A2
13 A 891 885   9 A   876 A1
14 A 660 655   93 A   562 A2
15 A 369 367   -54 A   421 A1
16 A 304 302   165 A   137 A2
17 A 82 82   -20 A   102 A1
18 A 3146 3126   46 B   3080 B1
19 A 3075 3055   43 B   3012 B1
20 A 3066 3046   34 B   3012 B1
21 A 2992 2972   -10 B   2982 B2
22 A 1643 1633   -7 B   1640 B1
23 A 1460 1451   38 B   1413 B1
24 A 1326 1318   4 B   1314 B1
25 A 1308 1300   20 B   1280 B1
26 A 1151 1144   84 B   1060 B1
27 A 1009 1002   7 B   995 B1
28 A 925 919   -76 B   995 B2
29 A 921 915   -5 B   920 B2
30 A 891 885   125 B   760 B2
31 A 596 592   -129 B   721 B2
32 A 452 449   28 B   421 B1
33 A 96 96   -235 B   331 B2
The calculated vibrational frequencies were scaled by 0.9935

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.