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

B1B95/CEP-31G

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 3262 3124   44 A   3080 A1
2 A 3183 3048   36 A   3012 A1
3 A 3161 3026   14 A   3012 A1
4 A 3058 2928   28 A   2900 A1
5 A 1717 1644   -0 A   1644 A1
6 A 1484 1421   -12 A   1433 A1
7 A 1448 1386   -27 A   1413 A1
8 A 1315 1259   -36 A   1295 A1
9 A 1259 1206   -57 A   1263 A2
10 A 1099 1052   -68 A   1120 A1
11 A 1041 996   1 A   995 A2
12 A 987 945   27 A   918 A2
13 A 909 870   -6 A   876 A1
14 A 682 653   91 A   562 A2
15 A 368 352   -69 A   421 A1
16 A 290 278   141 A   137 A2
17 A 84 81   -21 A   102 A1
18 A 3262 3123   43 B   3080 B1
19 A 3182 3047   35 B   3012 B1
20 A 3161 3026   14 B   3012 B1
21 A 3115 2983   1 B   2982 B2
22 A 1708 1636   -4 B   1640 B1
23 A 1453 1391   -22 B   1413 B1
24 A 1329 1272   -42 B   1314 B1
25 A 1309 1254   -26 B   1280 B1
26 A 1184 1134   74 B   1060 B1
27 A 1046 1002   7 B   995 B1
28 A 988 946   -49 B   995 B2
29 A 981 939   19 B   920 B2
30 A 892 854   94 B   760 B2
31 A 623 597   -124 B   721 B2
32 A 448 429   8 B   421 B1
33 A 94 90   -241 B   331 B2
The calculated vibrational frequencies were scaled by 0.9575

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.