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

wB97X-D/TZVP

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 3246 3100   20 A   3080 A1
2 A 3173 3031   19 A   3012 A1
3 A 3155 3013   1 A   3012 A1
4 A 3044 2907   7 A   2900 A1
5 A 1744 1666   22 A   1644 A1
6 A 1480 1414   -19 A   1433 A1
7 A 1455 1390   -23 A   1413 A1
8 A 1332 1272   -23 A   1295 A1
9 A 1279 1222   -41 A   1263 A2
10 A 1102 1052   -68 A   1120 A1
11 A 1032 986   -9 A   995 A2
12 A 958 915   -3 A   918 A2
13 A 923 881   5 A   876 A1
14 A 683 652   90 A   562 A2
15 A 384 367   -54 A   421 A1
16 A 291 278   141 A   137 A2
17 A 75 72   -30 A   102 A1
18 B 3246 3100   20 B   3080 B1
19 B 3173 3030   18 B   3012 B1
20 B 3155 3013   1 B   3012 B1
21 B 3090 2951   -31 B   2982 B2
22 B 1731 1653   13 B   1640 B1
23 B 1463 1397   -16 B   1413 B1
24 B 1345 1285   -29 B   1314 B1
25 B 1318 1259   -21 B   1280 B1
26 B 1181 1128   68 B   1060 B1
27 B 1036 990   -5 B   995 B1
28 B 981 937   -58 B   995 B2
29 B 954 911   -9 B   920 B2
30 B 905 864   104 B   760 B2
31 B 609 582   -139 B   721 B2
32 B 462 441   20 B   421 B1
33 B 98 93   -238 B   331 B2
The calculated vibrational frequencies were scaled by 0.955

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.