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

B3PW91/cc-pVDZ

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 3241 3128   48 A   3080 A1
2 A 3155 3044   32 A   3012 A1
3 A 3141 3031   19 A   3012 A1
4 A 3026 2920   20 A   2900 A1
5 A 1729 1668   24 A   1644 A1
6 A 1442 1392   -41 A   1433 A1
7 A 1419 1369   -44 A   1413 A1
8 A 1304 1259   -36 A   1295 A1
9 A 1249 1205   -58 A   1263 A2
10 A 1079 1041   -79 A   1120 A1
11 A 1025 990   -5 A   995 A2
12 A 938 905   -13 A   918 A2
13 A 912 880   4 A   876 A1
14 A 681 658   96 A   562 A2
15 A 370 357   -64 A   421 A1
16 A 297 286   149 A   137 A2
17 A 90 87   -15 A   102 A1
18 A 3241 3128   48 B   3080 B1
19 A 3154 3043   31 B   3012 B1
20 A 3141 3031   19 B   3012 B1
21 A 3077 2969   -13 B   2982 B2
22 A 1715 1655   15 B   1640 B1
23 A 1428 1378   -35 B   1413 B1
24 A 1317 1270   -44 B   1314 B1
25 A 1282 1237   -43 B   1280 B1
26 A 1165 1124   64 B   1060 B1
27 A 1028 992   -3 B   995 B1
28 A 976 942   -53 B   995 B2
29 A 936 904   -16 B   920 B2
30 A 887 856   96 B   760 B2
31 A 614 592   -129 B   721 B2
32 A 450 434   13 B   421 B1
33 A 105 101   -230 B   331 B2
The calculated vibrational frequencies were scaled by 0.965

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.